3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide

C21H19N3O3S2 — CID 4796016

IUPAC3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-14-7-9-15(10-8-14)19-13-28-21(23-19)18(12-22)20(25)16-5-4-6-17(11-16)29(26,27)24(2)3/h4-11,13,18H,1-3H3
InChIKeyMJKHUYJPSSKSTP-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.86
Rot. Bonds6

About 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide

3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4796016) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4796016
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-14-7-9-15(10-8-14)19-13-28-21(23-19)18(12-22)20(25)16-5-4-6-17(11-16)29(26,27)24(2)3/h4-11,13,18H,1-3H3
InChIKeyMJKHUYJPSSKSTP-UHFFFAOYSA-N
XLogP3.86
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
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
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile
CID 166369633
3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23770802
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
N,N-dimethyl-3-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindole-1-carbonyl]benzenesulfonamide
CID 27899421
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide (CID 4796016) is 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1.
What is the InChIKey of 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MJKHUYJPSSKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-14-7-9-15(10-8-14)19-13-28-21(23-19)18(12-22)20(25)16-5-4-6-17(11-16)29(26,27)24(2)3/h4-11,13,18H,1-3H3.
What are the key properties of 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide?
3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4796016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).