(2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C18H19N5S — CID 8812492

About (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812492) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

• Compound Name: (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• PubChem CID: 8812492
• Molecular Formula: C18H19N5S
• Molecular Weight: 337.45 g/mol
• Exact Mass: 337.14
• IUPAC Name: (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
• SMILES: Cc1csc([C@H](C#N)/C=N/[C@H](c2nc3ccccc3[nH]2)C(C)C)n1
• InChI: InChI=1S/C18H19N5S/c1-11(2)16(17-22-14-6-4-5-7-15(14)23-17)20-9-13(8-19)18-21-12(3)10-24-18/h4-7,9-11,13,16H,1-3H3,(H,22,23)/b20-9+/t13-,16+/m1/s1
• InChIKey: MMABYCUHPTWMBT-VPLQOWQTSA-N
• XLogP: 4.40
• TPSA: 77.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The IUPAC name of (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812492) is (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

What is the SMILES notation for (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The canonical SMILES for (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@H](C#N)/C=N/[C@H](c2nc3ccccc3[nH]2)C(C)C)n1.

What is the InChIKey of (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

The InChIKey is MMABYCUHPTWMBT-VPLQOWQTSA-N. The full InChI is InChI=1S/C18H19N5S/c1-11(2)16(17-22-14-6-4-5-7-15(14)23-17)20-9-13(8-19)18-21-12(3)10-24-18/h4-7,9-11,13,16H,1-3H3,(H,22,23)/b20-9+/t13-,16+/m1/s1.

What are the key properties of (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?

(2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 337.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).