N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C22H24N4O3S — CID 38064904

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 38064904) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 38064904
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: CSCC[C@H](NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H24N4O3S/c1-14-22(28)26(18-9-5-6-10-19(18)29-14)13-20(27)23-17(11-12-30-2)21-24-15-7-3-4-8-16(15)25-21/h3-10,14,17H,11-13H2,1-2H3,(H,23,27)(H,24,25)/t14-,17+/m1/s1
• InChIKey: QJVNAIPJXPXGGH-PBHICJAKSA-N
• XLogP: 3.29
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 38064904) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CSCC[C@H](NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The InChIKey is QJVNAIPJXPXGGH-PBHICJAKSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-22(28)26(18-9-5-6-10-19(18)29-14)13-20(27)23-17(11-12-30-2)21-24-15-7-3-4-8-16(15)25-21/h3-10,14,17H,11-13H2,1-2H3,(H,23,27)(H,24,25)/t14-,17+/m1/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 38064904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).