(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C18H20N6O2S — CID 9384821

About (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 9384821) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
• PubChem CID: 9384821
• Molecular Formula: C18H20N6O2S
• Molecular Weight: 384.47 g/mol
• Exact Mass: 384.14
• IUPAC Name: (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
• SMILES: C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C18H20N6O2S/c1-9(16(25)19-11-4-7-13-14(8-11)21-17(26)20-13)27-18-23-22-15(10-2-3-10)24(18)12-5-6-12/h4,7-10,12H,2-3,5-6H2,1H3,(H,19,25)(H2,20,21,26)/t9-/m0/s1
• InChIKey: VINOGKJLRIQNPW-VIFPVBQESA-N
• XLogP: 2.78
• TPSA: 108.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The IUPAC name of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 9384821) is (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

What is the SMILES notation for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The canonical SMILES for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

The InChIKey is VINOGKJLRIQNPW-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-9(16(25)19-11-4-7-13-14(8-11)21-17(26)20-13)27-18-23-22-15(10-2-3-10)24(18)12-5-6-12/h4,7-10,12H,2-3,5-6H2,1H3,(H,19,25)(H2,20,21,26)/t9-/m0/s1.

What are the key properties of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?

(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 384.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 9384821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).