5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide

C23H22N4O2S — CID 160734884

IUPAC5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)CC(C)C)c1
InChIInChI=1S/C23H22N4O2S/c1-14(2)9-20(28)17-5-4-6-18(11-17)26-23(29)22-15(3)27-30-21(22)12-19-10-16(13-24)7-8-25-19/h4-8,10-11,14H,9,12H2,1-3H3,(H,26,29)
InChIKeyRUUXRXZRCRVJPZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.79
Rot. Bonds7

About 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide

5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide (PubChem CID 160734884) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
PubChem CID160734884
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)CC(C)C)c1
InChIInChI=1S/C23H22N4O2S/c1-14(2)9-20(28)17-5-4-6-18(11-17)26-23(29)22-15(3)27-30-21(22)12-19-10-16(13-24)7-8-25-19/h4-8,10-11,14H,9,12H2,1-3H3,(H,26,29)
InChIKeyRUUXRXZRCRVJPZ-UHFFFAOYSA-N
XLogP4.79
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide with MolForge

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Related Compounds

5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide
CID 159092776
tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278927
5-[(4-cyano-2-pyridinyl)amino]-N-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 118279085
3-(3-methylbutanoyl)benzonitrile
CID 58853951
[4-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]phenyl]carbamic acid
CID 118278844
2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
CID 157147988
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide
CID 159245957
3-methyl-N-[3-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]phenyl]-5-(quinoxalin-2-ylmethyl)-1,2-thiazole-4-carboxamide
CID 159077567
N-(3-cyanophenyl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109225107
N-(3,4-difluorophenyl)-3-methyl-5-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 160937304
N-(3-cyanophenyl)-2,4-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136669999
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide (CID 160734884) is 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide is Cc1nsc(Cc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)CC(C)C)c1.
What is the InChIKey of 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide?
The InChIKey is RUUXRXZRCRVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14(2)9-20(28)17-5-4-6-18(11-17)26-23(29)22-15(3)27-30-21(22)12-19-10-16(13-24)7-8-25-19/h4-8,10-11,14H,9,12H2,1-3H3,(H,26,29).
What are the key properties of 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide?
5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 160734884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).