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

C21H31N4O3S+ — CID 11940029

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC[NH+]1CCCCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21
InChIInChI=1S/C21H30N4O3S/c26-16-13-15(20(28)22-9-12-24-10-5-2-6-11-24)18-17(19(16)27)23-21(29)25(18)14-7-3-1-4-8-14/h1,3-4,7-8,15-19,26-27H,2,5-6,9-13H2,(H,22,28)(H,23,29)/p+1/t15-,16-,17-,18-,19+/m1/s1
InChIKeyACHPDCDPHLVWOK-NNIGNNQHSA-O
MW419.57 g/mol
LogP-0.95
Rot. Bonds5

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 11940029) has the molecular formula C21H31N4O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-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-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID11940029
Molecular FormulaC21H31N4O3S+
Molecular Weight419.57 g/mol
Exact Mass419.21
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC[NH+]1CCCCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21
InChIInChI=1S/C21H30N4O3S/c26-16-13-15(20(28)22-9-12-24-10-5-2-6-11-24)18-17(19(16)27)23-21(29)25(18)14-7-3-1-4-8-14/h1,3-4,7-8,15-19,26-27H,2,5-6,9-13H2,(H,22,28)(H,23,29)/p+1/t15-,16-,17-,18-,19+/m1/s1
InChIKeyACHPDCDPHLVWOK-NNIGNNQHSA-O
XLogP-0.95
TPSA89.27 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-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)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 40780862
[(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-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-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 11940029) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-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-(2-piperidin-1-ium-1-ylethyl)-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-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCC[NH+]1CCCCC1)[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-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is ACHPDCDPHLVWOK-NNIGNNQHSA-O. The full InChI is InChI=1S/C21H30N4O3S/c26-16-13-15(20(28)22-9-12-24-10-5-2-6-11-24)18-17(19(16)27)23-21(29)25(18)14-7-3-1-4-8-14/h1,3-4,7-8,15-19,26-27H,2,5-6,9-13H2,(H,22,28)(H,23,29)/p+1/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 419.57 g/mol, XLogP of -0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11940029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).