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

C20H22N4O3S — CID 40780807

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780807) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780807
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-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(c3ccccc3)[C@@H]21
• InChI: InChI=1S/C20H22N4O3S/c25-15-9-14(19(27)22-11-12-5-4-8-21-10-12)17-16(18(15)26)23-20(28)24(17)13-6-2-1-3-7-13/h1-8,10,14-18,25-26H,9,11H2,(H,22,27)(H,23,28)/t14-,15-,16-,17-,18+/m1/s1
• InChIKey: YXAKAONDCTYOPY-ZKXLYKBJSA-N
• XLogP: 0.57
• TPSA: 97.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	0.57
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,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780807) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-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(c3ccccc3)[C@@H]21.

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

The InChIKey is YXAKAONDCTYOPY-ZKXLYKBJSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-15-9-14(19(27)22-11-12-5-4-8-21-10-12)17-16(18(15)26)23-20(28)24(17)13-6-2-1-3-7-13/h1-8,10,14-18,25-26H,9,11H2,(H,22,27)(H,23,28)/t14-,15-,16-,17-,18+/m1/s1.

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).