(3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C20H21FN4O3S — CID 163156241

About (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 163156241) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 163156241
• Molecular Formula: C20H21FN4O3S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.13
• IUPAC Name: (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]21
• InChI: InChI=1S/C20H21FN4O3S/c21-12-3-5-13(6-4-12)25-17-14(8-15(26)18(27)16(17)24-20(25)29)19(28)23-10-11-2-1-7-22-9-11/h1-7,9,14-18,26-27H,8,10H2,(H,23,28)(H,24,29)/t14-,15+,16-,17+,18-/m0/s1
• InChIKey: PFCGEVORXQEJSC-RZFLPCETSA-N
• XLogP: 0.71
• TPSA: 97.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	0.71
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 (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 163156241) is (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]21.

What is the InChIKey of (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is PFCGEVORXQEJSC-RZFLPCETSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-12-3-5-13(6-4-12)25-17-14(8-15(26)18(27)16(17)24-20(25)29)19(28)23-10-11-2-1-7-22-9-11/h1-7,9,14-18,26-27H,8,10H2,(H,23,28)(H,24,29)/t14-,15+,16-,17+,18-/m0/s1.

What are the key properties of (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

(3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,7R,7aS)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).