N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C26H22N6OS2 — CID 3967894

About N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3967894) has the molecular formula C26H22N6OS2 and a molecular weight of 498.64 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3967894
• Molecular Formula: C26H22N6OS2
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.13
• IUPAC Name: N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1)c1ccccc1
• InChI: InChI=1S/C26H22N6OS2/c1-18(19-8-4-2-5-9-19)28-25(33)22-16-34-23(29-22)17-35-26-31-30-24(20-12-14-27-15-13-20)32(26)21-10-6-3-7-11-21/h2-16,18H,17H2,1H3,(H,28,33)
• InChIKey: PXBATAMEDXUGDX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3967894) is N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1)c1ccccc1.

What is the InChIKey of N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PXBATAMEDXUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS2/c1-18(19-8-4-2-5-9-19)28-25(33)22-16-34-23(29-22)17-35-26-31-30-24(20-12-14-27-15-13-20)32(26)21-10-6-3-7-11-21/h2-16,18H,17H2,1H3,(H,28,33).

What are the key properties of N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3967894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).