ISDA: 11YC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAY

IUPAC Name: (8S)-3-(6-butyl-1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(-c3cnn4cccnc34)nc2c1

InChI: InChI=1S/C13H8N4S/c1-2-5-11-10(4-1)16-13(18-11)9-8-15-17-7-3-6-14-12(9)17/h1-8H

InChI Key: SAZAMNXEWSKXHU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H16 N4 S

Molecular weight: 308.401

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(8S)-3-(6-butyl-1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits	3.1.0.0	6-butyl-2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCCCc1ccc2nc(sc2c1)c1cnn2cccnc21
InChI	InChI	1.06	InChI=1S/C17H16N4S/c1-2-3-5-12-6-7-14-15(10-12)22-17(20-14)13-11-19-21-9-4-8-18-16(13)21/h4,6-11H,2-3,5H2,1H3
InChIKey	InChI	1.06	MPHXQBLGFPDSDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES	CACTVS	3.385	CCCCc1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCc1ccc2c(c1)sc(n2)c3cnn4c3nccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCc1ccc2c(c1)sc(n2)c3cnn4c3nccc4