ISDA: 9WOK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MBZ

IUPAC Name: 3-(1-methylpiperidin-4-yl)-~{N}-[(3~{R},4~{R})-1-[(3-methyl-[1,2]thiazolo[5,4-b]pyridin-5-yl)carbonyl]-3-oxidanyl-piperidin-4-yl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCN(C(=O)c2cnc3sncc3c2)CC1)c1cccc(C2CCNCC2)c1

InChI: InChI=1S/C24H27N5O2S/c30-22(18-3-1-2-17(12-18)16-4-8-25-9-5-16)28-21-6-10-29(11-7-21)24(31)20-13-19-15-27-32-23(19)26-14-20/h1-3,12-16,21,25H,4-11H2,(H,28,30)

InChI Key: SHSLDIBLIMGMFP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H31 N5 O3 S

Molecular weight: 493.621

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(1-methylpiperidin-4-yl)-~{N}-[(3~{R},4~{R})-1-[(3-methyl-[1,2]thiazolo[5,4-b]pyridin-5-yl)carbonyl]-3-oxidanyl-piperidin-4-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H31N5O3S/c1-16-21-13-20(14-27-25(21)35-29-16)26(34)31-11-8-22(23(32)15-31)28-24(33)19-5-3-4-18(12-19)17-6-9-30(2)10-7-17/h3-5,12-14,17,22-23,32H,6-11,15H2,1-2H3,(H,28,33)/t22-,23-/m1/s1
InChIKey	InChI	1.06	JUJAYVHBRIANGZ-DHIUTWEWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2cccc(c2)C(=O)N[C@@H]3CCN(C[C@H]3O)C(=O)c4cnc5snc(C)c5c4
SMILES	CACTVS	3.385	CN1CCC(CC1)c2cccc(c2)C(=O)N[CH]3CCN(C[CH]3O)C(=O)c4cnc5snc(C)c5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(cnc2sn1)C(=O)N3CC[C@H]([C@@H](C3)O)NC(=O)c4cccc(c4)C5CCN(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(cnc2sn1)C(=O)N3CCC(C(C3)O)NC(=O)c4cccc(c4)C5CCN(CC5)C

Feedback Form