ISDA: 12GT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DB2

IUPAC Name: 7-(dimethylamino)-1-[5-(thiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2ccno2)c1

InChI: InChI=1S/C7H5NOS/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H

InChI Key: KNRAAHWCKJMGNF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H22 N2 O2 S

Molecular weight: 306.423

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	7-(dimethylamino)-1-[5-(thiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one
OpenEye OEToolkits	3.1.0.0	7-(dimethylamino)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)CCCCCCC(=O)c1noc(c1)c1cccs1
InChI	InChI	1.06	InChI=1S/C16H22N2O2S/c1-18(2)10-6-4-3-5-8-14(19)13-12-15(20-17-13)16-9-7-11-21-16/h7,9,11-12H,3-6,8,10H2,1-2H3
InChIKey	InChI	1.06	ILFPEPVTAVJFQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCCCCCC(=O)c1cc(on1)c2sccc2
SMILES	CACTVS	3.385	CN(C)CCCCCCC(=O)c1cc(on1)c2sccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)CCCCCCC(=O)c1cc(on1)c2cccs2
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)CCCCCCC(=O)c1cc(on1)c2cccs2