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

C21H22N4O2S2 — CID 27260516

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 27260516) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 27260516
• Molecular Formula: C21H22N4O2S2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.12
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: CSCC[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H22N4O2S2/c1-28-11-10-16(20-23-13-6-2-3-7-14(13)24-20)22-19(26)12-18-21(27)25-15-8-4-5-9-17(15)29-18/h2-9,16,18H,10-12H2,1H3,(H,22,26)(H,23,24)(H,25,27)/t16-,18-/m0/s1
• InChIKey: FPBOXHFNXNWQMM-WMZOPIPTSA-N
• XLogP: 3.98
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 27260516) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is CSCC[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1nc2ccccc2[nH]1.

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

The InChIKey is FPBOXHFNXNWQMM-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-28-11-10-16(20-23-13-6-2-3-7-14(13)24-20)22-19(26)12-18-21(27)25-15-8-4-5-9-17(15)29-18/h2-9,16,18H,10-12H2,1H3,(H,22,26)(H,23,24)(H,25,27)/t16-,18-/m0/s1.

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 426.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 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-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 27260516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).