3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

C20H17N3OS — CID 78884527

IUPAC3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)c3cccc(CC#N)c3)sc2C)cc1
InChIInChI=1S/C20H17N3OS/c1-13-6-8-16(9-7-13)18-14(2)25-20(22-18)23-19(24)17-5-3-4-15(12-17)10-11-21/h3-9,12H,10H2,1-2H3,(H,22,23,24)
InChIKeyNHKZTBUPAUDQAB-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.75
Rot. Bonds4

About 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 78884527) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID78884527
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2nc(NC(=O)c3cccc(CC#N)c3)sc2C)cc1
InChIInChI=1S/C20H17N3OS/c1-13-6-8-16(9-7-13)18-14(2)25-20(22-18)23-19(24)17-5-3-4-15(12-17)10-11-21/h3-9,12H,10H2,1-2H3,(H,22,23,24)
InChIKeyNHKZTBUPAUDQAB-UHFFFAOYSA-N
XLogP4.75
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179662
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
CID 9094383
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 5203850
4-tert-butyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1185902
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 19183929
2-cyano-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19173139
2,6-dimethoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1147007
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-fluorobenzamide
CID 3914238
2-cyano-2-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 60529474

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (CID 78884527) is 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)c3cccc(CC#N)c3)sc2C)cc1.
What is the InChIKey of 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is NHKZTBUPAUDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-6-8-16(9-7-13)18-14(2)25-20(22-18)23-19(24)17-5-3-4-15(12-17)10-11-21/h3-9,12H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 347.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 78884527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).