[(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

C20H27N3O3S — CID 40780856

IUPAC[(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
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)cc1
InChIInChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)23-17-14(19(26)22-9-3-2-4-10-22)11-15(24)18(25)16(17)21-20(23)27/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,27)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyZZMMJSAATXCLKX-ZKXLYKBJSA-N
MW389.52 g/mol
LogP1.18
Rot. Bonds2

About [(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

[(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 (PubChem CID 40780856) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID40780856
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[(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
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)cc1
InChIInChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)23-17-14(19(26)22-9-3-2-4-10-22)11-15(24)18(25)16(17)21-20(23)27/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,27)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyZZMMJSAATXCLKX-ZKXLYKBJSA-N
XLogP1.18
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.18
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)-6,7-dihydroxy-3-(4-methylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@H]32)cc1.
What is the InChIKey of [(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?
The InChIKey is ZZMMJSAATXCLKX-ZKXLYKBJSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)23-17-14(19(26)22-9-3-2-4-10-22)11-15(24)18(25)16(17)21-20(23)27/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,27)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 389.52 g/mol, XLogP of 1.18, 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)-6,7-dihydroxy-3-(4-methylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 40780856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).