N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide

C22H28N6OS — CID 42513270

About N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide

N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide (PubChem CID 42513270) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
• PubChem CID: 42513270
• Molecular Formula: C22H28N6OS
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.20
• IUPAC Name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
• SMILES: Cc1ncsc1CN(Cc1ccccc1)C(=O)c1cn(CCN2CCCCC2)nn1
• InChI: InChI=1S/C22H28N6OS/c1-18-21(30-17-23-18)16-27(14-19-8-4-2-5-9-19)22(29)20-15-28(25-24-20)13-12-26-10-6-3-7-11-26/h2,4-5,8-9,15,17H,3,6-7,10-14,16H2,1H3
• InChIKey: HHSVQKDTCRGOIN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide?

The IUPAC name of N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide (CID 42513270) is N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide.

What is the SMILES notation for N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide?

The canonical SMILES for N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide is Cc1ncsc1CN(Cc1ccccc1)C(=O)c1cn(CCN2CCCCC2)nn1.

What is the InChIKey of N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide?

The InChIKey is HHSVQKDTCRGOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-18-21(30-17-23-18)16-27(14-19-8-4-2-5-9-19)22(29)20-15-28(25-24-20)13-12-26-10-6-3-7-11-26/h2,4-5,8-9,15,17H,3,6-7,10-14,16H2,1H3.

What are the key properties of N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide?

N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 42513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).