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
Feedback Form
Name
Email
Institute
Feedback