(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide

C25H24N4O2S — CID 51931551

About (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide

(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide (PubChem CID 51931551) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
• PubChem CID: 51931551
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccccc1[C@H](C)NC(=O)[C@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12
• InChI: InChI=1S/C25H24N4O2S/c1-15-13-23(29-21-11-7-6-10-20(21)28-24(29)19(15)14-26)32-17(3)25(30)27-16(2)18-9-5-8-12-22(18)31-4/h5-13,16-17H,1-4H3,(H,27,30)/t16-,17-/m0/s1
• InChIKey: YFHUGTGNTPUARE-IRXDYDNUSA-N
• XLogP: 5.03
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?

The IUPAC name of (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide (CID 51931551) is (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide is COc1ccccc1[C@H](C)NC(=O)[C@H](C)Sc1cc(C)c(C#N)c2nc3ccccc3n12.

What is the InChIKey of (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?

The InChIKey is YFHUGTGNTPUARE-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-13-23(29-21-11-7-6-10-20(21)28-24(29)19(15)14-26)32-17(3)25(30)27-16(2)18-9-5-8-12-22(18)31-4/h5-13,16-17H,1-4H3,(H,27,30)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide?

(2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide has a molecular weight of 444.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 51931551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).