(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C23H23ClN4O2S — CID 41081331

About (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 41081331) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
• PubChem CID: 41081331
• Molecular Formula: C23H23ClN4O2S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.12
• IUPAC Name: (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
• SMILES: COc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C2CC2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C23H23ClN4O2S/c1-30-19-12-9-16(13-18(19)24)25-22(29)20(14-5-3-2-4-6-14)31-23-27-26-21(15-7-8-15)28(23)17-10-11-17/h2-6,9,12-13,15,17,20H,7-8,10-11H2,1H3,(H,25,29)/t20-/m1/s1
• InChIKey: BMEGHVNBCDESNM-HXUWFJFHSA-N
• XLogP: 5.62
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?

The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 41081331) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?

The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is COc1ccc(NC(=O)[C@H](Sc2nnc(C3CC3)n2C2CC2)c2ccccc2)cc1Cl.

What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?

The InChIKey is BMEGHVNBCDESNM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-30-19-12-9-16(13-18(19)24)25-22(29)20(14-5-3-2-4-6-14)31-23-27-26-21(15-7-8-15)28(23)17-10-11-17/h2-6,9,12-13,15,17,20H,7-8,10-11H2,1H3,(H,25,29)/t20-/m1/s1.

What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 454.98 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41081331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).