ISDA: 5HVU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 65R

IUPAC Name: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1

InChI: InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)

InChI Key: IMDMAPNWXDTADU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H28 N4 O2 S

Molecular weight: 436.570

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
OpenEye OEToolkits	2.0.4	2-[3-(3-piperidin-4-ylpropoxy)phenyl]-~{N}-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(OCCCC1CCNCC1)cccc2CC(=O)Nc3nc(cs3)c4ccncc4
InChI	InChI	1.03	InChI=1S/C24H28N4O2S/c29-23(28-24-27-22(17-31-24)20-8-12-26-13-9-20)16-19-3-1-5-21(15-19)30-14-2-4-18-6-10-25-11-7-18/h1,3,5,8-9,12-13,15,17-18,25H,2,4,6-7,10-11,14,16H2,(H,27,28,29)
InChIKey	InChI	1.03	IMDMAPNWXDTADU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
SMILES	CACTVS	3.385	O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc3scc(n3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4ccncc4

Chemical Database Mapping

Database	Reference ID
PubChem	60097413
ZINC	ZINC000146306210
SureChEMBL	SCHEMBL3254520

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