3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide

C15H15N3OS — CID 110728060

IUPAC3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCC(C)c1nc(CNC(=O)c2cccc(C#N)c2)cs1
InChIInChI=1S/C15H15N3OS/c1-10(2)15-18-13(9-20-15)8-17-14(19)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,17,19)
InChIKeyOHRFWJFKLXMAQH-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.07
Rot. Bonds4

About 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide

3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 110728060) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID110728060
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCC(C)c1nc(CNC(=O)c2cccc(C#N)c2)cs1
InChIInChI=1S/C15H15N3OS/c1-10(2)15-18-13(9-20-15)8-17-14(19)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,17,19)
InChIKeyOHRFWJFKLXMAQH-UHFFFAOYSA-N
XLogP3.07
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489
4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728056
3-cyano-N-(pyridazin-3-ylmethyl)benzamide
CID 106832275
3,5-dimethoxy-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728064
4-butoxy-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56557994
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
4-propan-2-ylsulfanyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 56557906
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide
CID 56558436

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 110728060) is 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide is CC(C)c1nc(CNC(=O)c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is OHRFWJFKLXMAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10(2)15-18-13(9-20-15)8-17-14(19)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 285.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 110728060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).