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

C22H26N4O3S — CID 40780814

IUPAC(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)c1
InChIInChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)26-19-16(9-17(27)20(28)18(19)25-22(26)30)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,30)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyQIWKWILNDJPZGS-WAPOTWQKSA-N
MW426.54 g/mol
LogP1.19
Rot. Bonds4

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

(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780814) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-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,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780814
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)c1
InChIInChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)26-19-16(9-17(27)20(28)18(19)25-22(26)30)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,30)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyQIWKWILNDJPZGS-WAPOTWQKSA-N
XLogP1.19
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-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-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40722364
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780800
3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74714295
6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736877
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163143618
(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
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780677
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940077
[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 11940089
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone
CID 11940092
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991425
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-methoxyethyl)-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780696

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-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,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780814) is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-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,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-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,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is Cc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)c1.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is QIWKWILNDJPZGS-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)26-19-16(9-17(27)20(28)18(19)25-22(26)30)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,30)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-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 426.54 g/mol, XLogP of 1.19, 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)-3-(3,5-dimethylphenyl)-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 40780814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).