(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C22H28N4O3S — CID 40780703

IUPAC(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C22H28N4O3S/c1-25(2)11-10-23-21(29)15-12-17(27)20(28)18-19(15)26(22(30)24-18)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,15,17-20,27-28H,10-12H2,1-2H3,(H,23,29)(H,24,30)/t15-,17-,18-,19-,20+/m1/s1
InChIKeyFNLNFQHAVMAXPR-RUGGUXRKSA-N
MW428.56 g/mol
LogP0.69
Rot. Bonds5

About (3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780703) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780703
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCN(C)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C22H28N4O3S/c1-25(2)11-10-23-21(29)15-12-17(27)20(28)18-19(15)26(22(30)24-18)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,15,17-20,27-28H,10-12H2,1-2H3,(H,23,29)(H,24,30)/t15-,17-,18-,19-,20+/m1/s1
InChIKeyFNLNFQHAVMAXPR-RUGGUXRKSA-N
XLogP0.69
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 50.69
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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780703) is (3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is CN(C)CCNC(=O)[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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is FNLNFQHAVMAXPR-RUGGUXRKSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-25(2)11-10-23-21(29)15-12-17(27)20(28)18-19(15)26(22(30)24-18)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,15,17-20,27-28H,10-12H2,1-2H3,(H,23,29)(H,24,30)/t15-,17-,18-,19-,20+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 0.69, 5 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)-N-[2-(dimethylamino)ethyl]-6,7-dihydroxy-3-naphthalen-1-yl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).