N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide

C17H16N4OS — CID 58432925

IUPACN-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1
InChIInChI=1S/C17H16N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14/h2-7,10-11H,8-9H2,1H3,(H,19,22)
InChIKeyYZBZHKJLOVTRKY-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.76
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide

N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 58432925) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID58432925
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1
InChIInChI=1S/C17H16N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14/h2-7,10-11H,8-9H2,1H3,(H,19,22)
InChIKeyYZBZHKJLOVTRKY-UHFFFAOYSA-N
XLogP2.76
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 58432925) is N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YZBZHKJLOVTRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14/h2-7,10-11H,8-9H2,1H3,(H,19,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58432925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).