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

C22H24FN3O4S — CID 74736811

IUPAC3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12
InChIInChI=1S/C22H24FN3O4S/c1-30-17-5-3-2-4-12(17)11-24-21(29)15-10-16(27)20(28)18-19(15)26(22(31)25-18)14-8-6-13(23)7-9-14/h2-9,15-16,18-20,27-28H,10-11H2,1H3,(H,24,29)(H,25,31)
InChIKeyJPOZKITVJABEAT-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.32
Rot. Bonds5

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

3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736811) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736811
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12
InChIInChI=1S/C22H24FN3O4S/c1-30-17-5-3-2-4-12(17)11-24-21(29)15-10-16(27)20(28)18-19(15)26(22(31)25-18)14-8-6-13(23)7-9-14/h2-9,15-16,18-20,27-28H,10-11H2,1H3,(H,24,29)(H,25,31)
InChIKeyJPOZKITVJABEAT-UHFFFAOYSA-N
XLogP1.32
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 162804792
3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736814
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780850
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110373885
(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163169629
(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163118336
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
1-N-(2,4-difluorophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136506
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195
(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(2-methoxyethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780690
N-benzyl-6,7-dihydroxy-3-(4-methoxyphenyl)-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736857

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736811) is 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccccc1CNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(F)cc3)C12.
What is the InChIKey of 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is JPOZKITVJABEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-30-17-5-3-2-4-12(17)11-24-21(29)15-10-16(27)20(28)18-19(15)26(22(31)25-18)14-8-6-13(23)7-9-14/h2-9,15-16,18-20,27-28H,10-11H2,1H3,(H,24,29)(H,25,31).
What are the key properties of 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).