(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C24H29N3O5S — CID 40780787

IUPAC(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)c1
InChIInChI=1S/C24H29N3O5S/c1-26(13-14-7-5-4-6-8-14)23(30)18-12-19(28)22(29)20-21(18)27(24(33)25-20)15-9-16(31-2)11-17(10-15)32-3/h4-11,18-22,28-29H,12-13H2,1-3H3,(H,25,33)/t18-,19-,20-,21-,22+/m1/s1
InChIKeyDMPKNRHSMKOGJP-LMYCIYFBSA-N
MW471.58 g/mol
LogP1.54
Rot. Bonds6

About (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780787) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780787
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)c1
InChIInChI=1S/C24H29N3O5S/c1-26(13-14-7-5-4-6-8-14)23(30)18-12-19(28)22(29)20-21(18)27(24(33)25-20)15-9-16(31-2)11-17(10-15)32-3/h4-11,18-22,28-29H,12-13H2,1-3H3,(H,25,33)/t18-,19-,20-,21-,22+/m1/s1
InChIKeyDMPKNRHSMKOGJP-LMYCIYFBSA-N
XLogP1.54
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-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)-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-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone
CID 40780875
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939737
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940067
[(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]-morpholin-4-ylmethanone
CID 11940091
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991424
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780728
(3aR,4R,6R,7R,7aR)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780747
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780761
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780793
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780837
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780850

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780787) is (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-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-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)c1.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is DMPKNRHSMKOGJP-LMYCIYFBSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-26(13-14-7-5-4-6-8-14)23(30)18-12-19(28)22(29)20-21(18)27(24(33)25-20)15-9-16(31-2)11-17(10-15)32-3/h4-11,18-22,28-29H,12-13H2,1-3H3,(H,25,33)/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-N-benzyl-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).