N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

C21H31FN2O2S — CID 126466137

IUPACN-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSC2)CC1
InChIInChI=1S/C21H31FN2O2S/c1-23(21(25)14-26-2)20(13-16-3-5-18(22)6-4-16)17-7-10-24(11-8-17)19-9-12-27-15-19/h3-6,17,19-20H,7-15H2,1-2H3
InChIKeyLEUVJJIGNLPHTI-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.06
Rot. Bonds7

About N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 126466137) has the molecular formula C21H31FN2O2S and a molecular weight of 394.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID126466137
Molecular FormulaC21H31FN2O2S
Molecular Weight394.56 g/mol
Exact Mass394.21
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSC2)CC1
InChIInChI=1S/C21H31FN2O2S/c1-23(21(25)14-26-2)20(13-16-3-5-18(22)6-4-16)17-7-10-24(11-8-17)19-9-12-27-15-19/h3-6,17,19-20H,7-15H2,1-2H3
InChIKeyLEUVJJIGNLPHTI-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)-1-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465226
N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45208572
N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45241996
N-[(1S)-2-(4-fluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42501730
N-[2-(4-fluorophenyl)-1-[1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126465534
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-methyl-N-[(1S)-2-phenyl-1-[1-[(3S)-thiolan-3-yl]piperidin-4-yl]ethyl]thiophene-3-carboxamide
CID 26322292
N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42451279
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45218007
N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 45174135

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 126466137) is N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSC2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is LEUVJJIGNLPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2S/c1-23(21(25)14-26-2)20(13-16-3-5-18(22)6-4-16)17-7-10-24(11-8-17)19-9-12-27-15-19/h3-6,17,19-20H,7-15H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 394.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-1-[1-(thiolan-3-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 126466137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).