N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C21H22N6O2S — CID 34038641

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 34038641) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• PubChem CID: 34038641
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• SMILES: CSCC[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H22N6O2S/c1-30-13-11-18(20-23-16-8-4-5-9-17(16)24-20)22-19(28)10-12-27-21(29)14-6-2-3-7-15(14)25-26-27/h2-9,18H,10-13H2,1H3,(H,22,28)(H,23,24)/t18-/m1/s1
• InChIKey: SQNNNIIBLSUNEX-GOSISDBHSA-N
• XLogP: 2.67
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 34038641) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

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

The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CSCC[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The InChIKey is SQNNNIIBLSUNEX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-30-13-11-18(20-23-16-8-4-5-9-17(16)24-20)22-19(28)10-12-27-21(29)14-6-2-3-7-15(14)25-26-27/h2-9,18H,10-13H2,1H3,(H,22,28)(H,23,24)/t18-/m1/s1.

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

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 422.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 34038641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).