N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C27H26N6O2S — CID 55643635

About N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55643635) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 55643635
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cc1cccc(C(=O)N2CCCC2)c1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
• InChI: InChI=1S/C27H26N6O2S/c1-19-9-7-13-22(26(35)32-15-5-6-16-32)24(19)29-23(34)18-36-27-31-30-25(20-10-8-14-28-17-20)33(27)21-11-3-2-4-12-21/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,29,34)
• InChIKey: WYOXCCLZDVGJJD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55643635) is N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1.

What is the InChIKey of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is WYOXCCLZDVGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-19-9-7-13-22(26(35)32-15-5-6-16-32)24(19)29-23(34)18-36-27-31-30-25(20-10-8-14-28-17-20)33(27)21-11-3-2-4-12-21/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H,29,34).

What are the key properties of N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55643635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).