N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide

C21H19N3OS — CID 98486914

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)c2cnc(-c3ccccc3)s2)cc1C
InChIInChI=1S/C21H19N3OS/c1-15-9-10-18(13-16(15)2)24(12-6-11-22)21(25)19-14-23-20(26-19)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,12H2,1-2H3
InChIKeyIJMJMMLSYUHQRV-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.99
Rot. Bonds5

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 98486914) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID98486914
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)c2cnc(-c3ccccc3)s2)cc1C
InChIInChI=1S/C21H19N3OS/c1-15-9-10-18(13-16(15)2)24(12-6-11-22)21(25)19-14-23-20(26-19)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,12H2,1-2H3
InChIKeyIJMJMMLSYUHQRV-UHFFFAOYSA-N
XLogP4.99
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86979013
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CID 86979034
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
4-[methyl-(2-phenyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119172820
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42326083
methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
CID 86791153
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-butyl-N-phenyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 99588904
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 43058219
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86991146

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide (CID 98486914) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide is Cc1ccc(N(CCC#N)C(=O)c2cnc(-c3ccccc3)s2)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is IJMJMMLSYUHQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-9-10-18(13-16(15)2)24(12-6-11-22)21(25)19-14-23-20(26-19)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,12H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 98486914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).