4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile

C20H18N4OS — CID 134501152

IUPAC4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCc1cccc(Nc2nc(N(C)C)c(C(=O)c3ccc(C#N)cc3)s2)c1
InChIInChI=1S/C20H18N4OS/c1-13-5-4-6-16(11-13)22-20-23-19(24(2)3)18(26-20)17(25)15-9-7-14(12-21)8-10-15/h4-11H,1-3H3,(H,22,23)
InChIKeySNKSPUNUMQMVMN-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.36
Rot. Bonds5

About 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile

4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 134501152) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID134501152
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile
SMILESCc1cccc(Nc2nc(N(C)C)c(C(=O)c3ccc(C#N)cc3)s2)c1
InChIInChI=1S/C20H18N4OS/c1-13-5-4-6-16(11-13)22-20-23-19(24(2)3)18(26-20)17(25)15-9-7-14(12-21)8-10-15/h4-11H,1-3H3,(H,22,23)
InChIKeySNKSPUNUMQMVMN-UHFFFAOYSA-N
XLogP4.36
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
[4-(dimethylamino)-2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-pyridin-4-ylmethanone
CID 134501161
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
4-methyl-2-(4-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152942
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
N-(3,5-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-1,3-thiazole-5-carboxamide
CID 53152783
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
4-[[4-amino-5-(pyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]benzonitrile
CID 71662401
3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
CID 10476494
(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52946930
[4-amino-2-(3-bromoanilino)-1,3-thiazol-5-yl]-(2,4-dimethylphenyl)methanone
CID 46285782

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile (CID 134501152) is 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile is Cc1cccc(Nc2nc(N(C)C)c(C(=O)c3ccc(C#N)cc3)s2)c1.
What is the InChIKey of 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is SNKSPUNUMQMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-5-4-6-16(11-13)22-20-23-19(24(2)3)18(26-20)17(25)15-9-7-14(12-21)8-10-15/h4-11H,1-3H3,(H,22,23).
What are the key properties of 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile?
4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 362.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-2-(3-methylanilino)-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 134501152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).