(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C20H14N2O3S — CID 8892627

IUPAC(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H14N2O3S/c1-12-2-4-13(5-3-12)16-10-26-20(22-16)15(9-21)19(23)14-6-7-17-18(8-14)25-11-24-17/h2-8,10,15H,11H2,1H3/t15-/m1/s1
InChIKeyCEBRKYOCIDAPGD-OAHLLOKOSA-N
MW362.41 g/mol
LogP4.34
Rot. Bonds4

About (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 8892627) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID8892627
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H14N2O3S/c1-12-2-4-13(5-3-12)16-10-26-20(22-16)15(9-21)19(23)14-6-7-17-18(8-14)25-11-24-17/h2-8,10,15H,11H2,1H3/t15-/m1/s1
InChIKeyCEBRKYOCIDAPGD-OAHLLOKOSA-N
XLogP4.34
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
CID 4796016
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
3-(7-bromonaphthalen-2-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166369480
3-(3-tert-butyl-4-methylphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 167948493
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 39915266

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 8892627) is (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is CEBRKYOCIDAPGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H14N2O3S/c1-12-2-4-13(5-3-12)16-10-26-20(22-16)15(9-21)19(23)14-6-7-17-18(8-14)25-11-24-17/h2-8,10,15H,11H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 362.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 8892627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).