N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H21ClN4O3S — CID 27260389

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 27260389) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide
• PubChem CID: 27260389
• Molecular Formula: C21H21ClN4O3S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide
• SMILES: CSCC[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H21ClN4O3S/c1-30-11-9-16(20-24-14-4-2-3-5-15(14)25-20)23-19(27)8-10-26-17-7-6-13(22)12-18(17)29-21(26)28/h2-7,12,16H,8-11H2,1H3,(H,23,27)(H,24,25)/t16-/m0/s1
• InChIKey: CNCIXLPTFNCJFP-INIZCTEOSA-N
• XLogP: 4.12
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 27260389) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide is CSCC[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide?

The InChIKey is CNCIXLPTFNCJFP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-30-11-9-16(20-24-14-4-2-3-5-15(14)25-20)23-19(27)8-10-26-17-7-6-13(22)12-18(17)29-21(26)28/h2-7,12,16H,8-11H2,1H3,(H,23,27)(H,24,25)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 444.94 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 27260389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).