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

C24H31N4O4S+ — CID 11940046

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-27-10-12-32-13-11-27)21-20(22(19)30)26-24(33)28(21)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,33)/p+1/t17-,19-,20-,21-,22+/m1/s1
InChIKeyONLBLVTYIRZBNM-FYKMYLNBSA-O
MW471.60 g/mol
LogP-0.96
Rot. Bonds5

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 11940046) has the molecular formula C24H31N4O4S+ and a molecular weight of 471.60 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-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-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID11940046
Molecular FormulaC24H31N4O4S+
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-27-10-12-32-13-11-27)21-20(22(19)30)26-24(33)28(21)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,33)/p+1/t17-,19-,20-,21-,22+/m1/s1
InChIKeyONLBLVTYIRZBNM-FYKMYLNBSA-O
XLogP-0.96
TPSA98.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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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)-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)-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
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940068
1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 26744710

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-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-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 11940046) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-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-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-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-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is ONLBLVTYIRZBNM-FYKMYLNBSA-O. The full InChI is InChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-27-10-12-32-13-11-27)21-20(22(19)30)26-24(33)28(21)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,33)/p+1/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 471.60 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ium-4-ylethyl)-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11940046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).