ISDA: 8AOH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: N96

IUPAC Name: ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(s1)COCC2

InChI: InChI=1S/C6H7NOS/c1-2-8-3-6-5(1)7-4-9-6/h4H,1-3H2

InChI Key: HCJNMIIEYLJYGH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H12 N2 O2 S

Molecular weight: 212.269

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H12N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2-5H2,1H3,(H,10,11,12)
InChIKey	InChI	1.06	BNOABFVSOWBPLZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1sc2COCCc2n1
SMILES	CACTVS	3.385	CCC(=O)Nc1sc2COCCc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1nc2c(s1)COCC2
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1nc2c(s1)COCC2

Chemical Database Mapping

Database	Reference ID
PubChem	90543536
ZINC	ZINC000075442912