2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

C23H27N3OS — CID 55982085

About 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 55982085) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 55982085
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: CCCCc1nc(C)c(C(=O)N(Cc2cccnc2)Cc2ccccc2C)s1
• InChI: InChI=1S/C23H27N3OS/c1-4-5-12-21-25-18(3)22(28-21)23(27)26(15-19-10-8-13-24-14-19)16-20-11-7-6-9-17(20)2/h6-11,13-14H,4-5,12,15-16H2,1-3H3
• InChIKey: NHTKHIIUOLMGSU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 55982085) is 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is CCCCc1nc(C)c(C(=O)N(Cc2cccnc2)Cc2ccccc2C)s1.

What is the InChIKey of 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is NHTKHIIUOLMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-4-5-12-21-25-18(3)22(28-21)23(27)26(15-19-10-8-13-24-14-19)16-20-11-7-6-9-17(20)2/h6-11,13-14H,4-5,12,15-16H2,1-3H3.

What are the key properties of 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55982085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).