[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane

C29H35F3N4OS — CID 178123574

About [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane

[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane (PubChem CID 178123574) has the molecular formula C29H35F3N4OS and a molecular weight of 544.69 g/mol. Its IUPAC name is [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane.

Molecular Properties

• Compound Name: [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane
• PubChem CID: 178123574
• Molecular Formula: C29H35F3N4OS
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.25
• IUPAC Name: [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane
• SMILES: C=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccc(C)cc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1
• InChI: InChI=1S/C29H35F3N4OS/c1-21-7-9-23-17-35(38(2,37)27-13-10-24(11-14-27)29(30,31)32)19-26(12-8-22-5-3-4-6-22)36(28(23)15-21)18-25-16-33-20-34-25/h7,9-11,13-16,20,22,26H,2-6,8,12,17-19H2,1H3,(H,33,34)
• InChIKey: UASHQQGIQYYQDQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane?

The IUPAC name of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane (CID 178123574) is [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane.

What is the SMILES notation for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane?

The canonical SMILES for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane is C=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccc(C)cc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1.

What is the InChIKey of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane?

The InChIKey is UASHQQGIQYYQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4OS/c1-21-7-9-23-17-35(38(2,37)27-13-10-24(11-14-27)29(30,31)32)19-26(12-8-22-5-3-4-6-22)36(28(23)15-21)18-25-16-33-20-34-25/h7,9-11,13-16,20,22,26H,2-6,8,12,17-19H2,1H3,(H,33,34).

What are the key properties of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane?

[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane has a molecular weight of 544.69 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-8-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 178123574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).