(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

C22H30FN3O3S — CID 11941177

IUPAC(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1N(CC1CCCCC1)C(=S)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-19-18(16(21(24)29)10-17(27)20(19)28)25(22(26)30)11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyXBCIUDVKBDAXMY-WAPOTWQKSA-N
MW435.57 g/mol
LogP1.77
Rot. Bonds5

About (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (PubChem CID 11941177) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
PubChem CID11941177
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1N(CC1CCCCC1)C(=S)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-19-18(16(21(24)29)10-17(27)20(19)28)25(22(26)30)11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/t16-,17-,18-,19-,20+/m1/s1
InChIKeyXBCIUDVKBDAXMY-WAPOTWQKSA-N
XLogP1.77
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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)-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
(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
(1R,2R,6R,7R,11R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941179
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(2-morpholin-4-ium-4-ylethyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941180

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (CID 11941177) is (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is NC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1N(CC1CCCCC1)C(=S)N2Cc1ccc(F)cc1.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The InChIKey is XBCIUDVKBDAXMY-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-19-18(16(21(24)29)10-17(27)20(19)28)25(22(26)30)11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-3-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 11941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).