4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile

C21H23N3O3S — CID 67243674

IUPAC4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-6-4-3-5-7-18)23-13-12-16-8-10-17(14-22)11-9-16/h3-11,15,23,26-27H,12-13H2,1-2H3
InChIKeyDCEAGTKTXZBXBL-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile

4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (PubChem CID 67243674) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
PubChem CID67243674
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-6-4-3-5-7-18)23-13-12-16-8-10-17(14-22)11-9-16/h3-11,15,23,26-27H,12-13H2,1-2H3
InChIKeyDCEAGTKTXZBXBL-UHFFFAOYSA-N
XLogP3.98
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile with MolForge

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Related Compounds

2-(1-Fluorobutyl)-1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
CID 69345994
3-((1-ME-2-Phenylethyl)amino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile
CID 4648429
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N-(2-phenylethyl)acetamide
CID 17411801
N-cyclohexyl-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000220
2-Isopropyl-5-phenyl-4-[(4-phenylbutyl)amino]isothiazol-3(2H)-one 1,1-dioxide
CID 11538551
2-Butyl-5-phenyl-4-[(2-phenylethyl)amino]isothiazol-3(2H)-one 1,1-dioxide
CID 11646690
2-Cyclopentyl-5-phenyl-4-[(4-phenylbutyl)amino]isothiazol-3(2H)-one 1,1-dioxide
CID 11647540
4-{2-[(2-tert-Butyl-1,1-dioxido-3-oxo-5-phenyl-2,3-dihydroisothiazol-4-yl)amino]ethyl}benzonitrile
CID 11682966
4-({4-[(2-tert-Butyl-1,1-dioxido-3-oxo-5-phenyl-2,3-dihydroisothiazol-4-yl)amino]piperidin-1-yl}methyl)benzonitrile
CID 11698633
2-tert-Butyl-5-phenyl-4-[(2-phenylethyl)amino]isothiazol-3(2H)-one 1,1-dioxide
CID 11703697
3-[2-[(1,1-Dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
CID 67243208
3-{2-[(2-Isopropyl-1,1-dioxido-3-oxo-5-phenyl-2,3-dihydroisothiazol-4-yl)amino]ethyl}benzonitrile
CID 67243209

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (CID 67243674) is 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is CC(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(O)O.
What is the InChIKey of 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The InChIKey is DCEAGTKTXZBXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-6-4-3-5-7-18)23-13-12-16-8-10-17(14-22)11-9-16/h3-11,15,23,26-27H,12-13H2,1-2H3.
What are the key properties of 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile has a molecular weight of 397.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 67243674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).