1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

C20H25FN4O4S — CID 74736955

About 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 74736955) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
• PubChem CID: 74736955
• Molecular Formula: C20H25FN4O4S
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)C2CC(O)C(O)C3NC(=S)N(c4ccc(F)cc4)C23)CC1
• InChI: InChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)25-16-13(9-14(26)17(27)15(16)23-20(25)30)19(29)24-7-5-10(6-8-24)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,30)
• InChIKey: SXQGJEBNRITFMP-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 119.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (CID 74736955) is 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)C2CC(O)C(O)C3NC(=S)N(c4ccc(F)cc4)C23)CC1.

What is the InChIKey of 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The InChIKey is SXQGJEBNRITFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)25-16-13(9-14(26)17(27)15(16)23-20(25)30)19(29)24-7-5-10(6-8-24)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,30).

What are the key properties of 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 74736955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).