N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine

C23H36N2O2S — CID 174257471

IUPACN-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine
SMILESCSNC1CCN(CC2COC2)CC1OCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H36N2O2S/c1-28-24-22-11-12-25(13-19-15-26-16-19)14-23(22)27-17-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-6,18-19,21-24H,7-17H2,1H3
InChIKeyPLCLILXIDWXZMZ-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.93
Rot. Bonds8

About N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine

N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine (PubChem CID 174257471) has the molecular formula C23H36N2O2S and a molecular weight of 404.62 g/mol. Its IUPAC name is N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine.

Molecular Properties

Compound NameN-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine
PubChem CID174257471
Molecular FormulaC23H36N2O2S
Molecular Weight404.62 g/mol
Exact Mass404.25
IUPAC NameN-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine
SMILESCSNC1CCN(CC2COC2)CC1OCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H36N2O2S/c1-28-24-22-11-12-25(13-19-15-26-16-19)14-23(22)27-17-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-6,18-19,21-24H,7-17H2,1H3
InChIKeyPLCLILXIDWXZMZ-UHFFFAOYSA-N
XLogP3.93
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine?
The IUPAC name of N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine (CID 174257471) is N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine.
What is the SMILES notation for N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine?
The canonical SMILES for N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine is CSNC1CCN(CC2COC2)CC1OCC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine?
The InChIKey is PLCLILXIDWXZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2S/c1-28-24-22-11-12-25(13-19-15-26-16-19)14-23(22)27-17-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-6,18-19,21-24H,7-17H2,1H3.
What are the key properties of N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine?
N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine has a molecular weight of 404.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine is sourced from PubChem (CID 174257471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).