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

C19H37N3O2S — CID 140670126

IUPAC2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESCCC1C(C)C(C)N(C2NC3CCC(OC)CC3N2)C(CSO)C1C
InChIInChI=1S/C19H37N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h11-21,23H,6-10H2,1-5H3
InChIKeyRXNUYIXGCZVZCO-UHFFFAOYSA-N
MW371.59 g/mol
LogP2.98
Rot. Bonds5

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

2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (PubChem CID 140670126) has the molecular formula C19H37N3O2S and a molecular weight of 371.59 g/mol. Its IUPAC name is 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
PubChem CID140670126
Molecular FormulaC19H37N3O2S
Molecular Weight371.59 g/mol
Exact Mass371.26
IUPAC Name2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESCCC1C(C)C(C)N(C2NC3CCC(OC)CC3N2)C(CSO)C1C
InChIInChI=1S/C19H37N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h11-21,23H,6-10H2,1-5H3
InChIKeyRXNUYIXGCZVZCO-UHFFFAOYSA-N
XLogP2.98
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid
CID 170906159
(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 124924787
(4aR,6R,8aS)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 92759205
propane;trans-(1S,3S)-1-methoxy-3-methylcyclopentane
CID 144913031
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
4-amino-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid
CID 163133417
(1R,3R)-4-ethyl-2-azabicyclo[1.1.1]pentane
CID 163792938
trans-(1S,3S)-3-methoxycyclopentan-1-ol
CID 97049174
4-hydroxy-7-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 130133529
(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 124709188
cis-(2R,3S)-1-ethyl-2,3-dimethylcyclopropane
CID 59954456

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The IUPAC name of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (CID 140670126) is 2-[4-ethyl-2-(hydroxysulfanylmethyl)-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-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The canonical SMILES for 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is CCC1C(C)C(C)N(C2NC3CCC(OC)CC3N2)C(CSO)C1C.
What is the InChIKey of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The InChIKey is RXNUYIXGCZVZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h11-21,23H,6-10H2,1-5H3.
What are the key properties of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole has a molecular weight of 371.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpiperidin-1-yl]-5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is sourced from PubChem (CID 140670126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).