1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone

C25H40N2O3S — CID 166990169

IUPAC1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](NCOSCc2ccccc2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C25H40N2O3S/c1-19(2)22-11-13-23(14-12-22)29-16-25-24(10-7-15-27(25)20(3)28)26-18-30-31-17-21-8-5-4-6-9-21/h4-6,8-9,19,22-26H,7,10-18H2,1-3H3/t22?,23?,24-,25-/m0/s1
InChIKeyBAQXCPHGDLPCPL-OVKIHRCZSA-N
MW448.67 g/mol
LogP5.01
Rot. Bonds10

About 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone

1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone (PubChem CID 166990169) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone
PubChem CID166990169
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC Name1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](NCOSCc2ccccc2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C25H40N2O3S/c1-19(2)22-11-13-23(14-12-22)29-16-25-24(10-7-15-27(25)20(3)28)26-18-30-31-17-21-8-5-4-6-9-21/h4-6,8-9,19,22-26H,7,10-18H2,1-3H3/t22?,23?,24-,25-/m0/s1
InChIKeyBAQXCPHGDLPCPL-OVKIHRCZSA-N
XLogP5.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
N-[(2S,3R)-1-acetyl-2-[(3-phenylcyclobutyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 137440626
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854314
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 130310170
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[1-(oxetane-3-carbonyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310402
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 140802370
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone (CID 166990169) is 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](NCOSCc2ccccc2)[C@@H]1COC1CCC(C(C)C)CC1.
What is the InChIKey of 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is BAQXCPHGDLPCPL-OVKIHRCZSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-19(2)22-11-13-23(14-12-22)29-16-25-24(10-7-15-27(25)20(3)28)26-18-30-31-17-21-8-5-4-6-9-21/h4-6,8-9,19,22-26H,7,10-18H2,1-3H3/t22?,23?,24-,25-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone?
1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 448.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).