ISDA: 5OTE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: AQE

IUPAC Name: 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2c[nH]c3nccc(N4CCC[C@@]5(CCCCN5)C4)c23)n1

InChI: InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1

InChI Key: AZYKATVQZWSITP-IBGZPJMESA-N

Physiochemical Descriptor:

Formula: C19 H23 N5 S

Molecular weight: 353.484

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1
InChIKey	InChI	1.03	AZYKATVQZWSITP-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
SMILES	CACTVS	3.385	C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5nccs5
SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5nccs5

Chemical Database Mapping

Database	Reference ID
PubChem	132275017
SureChEMBL	SCHEMBL24672709

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