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

C21H27F3N4O4S — CID 74579755

IUPAC6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C21H27F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,29-30H,4-9,11H2,(H,25,31)(H,26,33)
InChIKeyKWAQTXASPNWSQY-UHFFFAOYSA-N
MW488.53 g/mol
LogP0.33
Rot. Bonds5

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

6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74579755) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74579755
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C21H27F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,29-30H,4-9,11H2,(H,25,31)(H,26,33)
InChIKeyKWAQTXASPNWSQY-UHFFFAOYSA-N
XLogP0.33
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)-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 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74579755) is 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCCN1CCOCC1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12.
What is the InChIKey of 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is KWAQTXASPNWSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4S/c22-21(23,24)12-2-1-3-13(10-12)28-17-14(11-15(29)18(30)16(17)26-20(28)33)19(31)25-4-5-27-6-8-32-9-7-27/h1-3,10,14-18,29-30H,4-9,11H2,(H,25,31)(H,26,33).
What are the key properties of 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).