[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

C21H29N3O3S — CID 11940089

IUPAC[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)c1
InChIInChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)24-18-15(20(27)23-6-4-3-5-7-23)11-16(25)19(26)17(18)22-21(24)28/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,28)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyKCNNRODXAXDNCR-NNIGNNQHSA-N
MW403.55 g/mol
LogP1.49
Rot. Bonds2

About [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 11940089) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
PubChem CID11940089
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)c1
InChIInChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)24-18-15(20(27)23-6-4-3-5-7-23)11-16(25)19(26)17(18)22-21(24)28/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,28)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyKCNNRODXAXDNCR-NNIGNNQHSA-N
XLogP1.49
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone 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)-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
(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (CID 11940089) is [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is Cc1cc(C)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)c1.
What is the InChIKey of [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is KCNNRODXAXDNCR-NNIGNNQHSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)24-18-15(20(27)23-6-4-3-5-7-23)11-16(25)19(26)17(18)22-21(24)28/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,28)/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
[(3aR,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 403.55 g/mol, XLogP of 1.49, 2 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-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11940089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).