N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C22H22F3N3O3S — CID 74736916

IUPACN-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32)
InChIKeyUVJIWMSBBCXLSV-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.20
Rot. Bonds4

About N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736916) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736916
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32)
InChIKeyUVJIWMSBBCXLSV-UHFFFAOYSA-N
XLogP2.20
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 11940088
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780789
[(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780853
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780856
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780749
(3aR,4R,6R,7R,7aR)-3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939739
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939764
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-propan-2-yl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940026
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940033
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940034
2-[[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
CID 11940044
(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736916) is N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1ccccc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12.
What is the InChIKey of N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is UVJIWMSBBCXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32).
What are the key properties of N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).