(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C22H27N5O3S — CID 40780743

About (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780743) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780743
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: O=C(NC1CCCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21
• InChI: InChI=1S/C22H27N5O3S/c28-17-12-16(21(30)24-13-4-1-2-5-13)19-18(20(17)29)25-22(31)27(19)15-8-6-14(7-9-15)26-11-3-10-23-26/h3,6-11,13,16-20,28-29H,1-2,4-5,12H2,(H,24,30)(H,25,31)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: PJCNSVZRMVGINO-WAPOTWQKSA-N
• XLogP: 1.10
• TPSA: 102.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780743) is (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NC1CCCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(-n4cccn4)cc3)[C@@H]21.

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

The InChIKey is PJCNSVZRMVGINO-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H27N5O3S/c28-17-12-16(21(30)24-13-4-1-2-5-13)19-18(20(17)29)25-22(31)27(19)15-8-6-14(7-9-15)26-11-3-10-23-26/h3,6-11,13,16-20,28-29H,1-2,4-5,12H2,(H,24,30)(H,25,31)/t16-,17-,18-,19-,20+/m1/s1.

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

(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).