2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

C18H35N3O3S — CID 140640958

IUPAC2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESCOC1CCC2NC(N3C(C)C(C)C(OC)C(C)C3CSO)NC2C1
InChIInChI=1S/C18H35N3O3S/c1-10-12(3)21(16(9-25-22)11(2)17(10)24-5)18-19-14-7-6-13(23-4)8-15(14)20-18/h10-20,22H,6-9H2,1-5H3
InChIKeyFJHFAIMCVGHTDR-UHFFFAOYSA-N
MW373.56 g/mol
LogP1.97
Rot. Bonds5

About 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (PubChem CID 140640958) has the molecular formula C18H35N3O3S and a molecular weight of 373.56 g/mol. Its IUPAC name is 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
PubChem CID140640958
Molecular FormulaC18H35N3O3S
Molecular Weight373.56 g/mol
Exact Mass373.24
IUPAC Name2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESCOC1CCC2NC(N3C(C)C(C)C(OC)C(C)C3CSO)NC2C1
InChIInChI=1S/C18H35N3O3S/c1-10-12(3)21(16(9-25-22)11(2)17(10)24-5)18-19-14-7-6-13(23-4)8-15(14)20-18/h10-20,22H,6-9H2,1-5H3
InChIKeyFJHFAIMCVGHTDR-UHFFFAOYSA-N
XLogP1.97
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The IUPAC name of 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (CID 140640958) is 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.
What is the SMILES notation for 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The canonical SMILES for 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is COC1CCC2NC(N3C(C)C(C)C(OC)C(C)C3CSO)NC2C1.
What is the InChIKey of 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The InChIKey is FJHFAIMCVGHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3S/c1-10-12(3)21(16(9-25-22)11(2)17(10)24-5)18-19-14-7-6-13(23-4)8-15(14)20-18/h10-20,22H,6-9H2,1-5H3.
What are the key properties of 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole has a molecular weight of 373.56 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxysulfanylmethyl)-4-methoxy-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is sourced from PubChem (CID 140640958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).