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

C22H33FN2O2S — CID 126465616

IUPACN-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C22H33FN2O2S/c1-24(22(26)16-27-2)21(15-17-3-5-19(23)6-4-17)18-7-11-25(12-8-18)20-9-13-28-14-10-20/h3-6,18,20-21H,7-16H2,1-2H3
InChIKeyTWZVTXCWZRTGNS-UHFFFAOYSA-N
MW408.58 g/mol
LogP3.45
Rot. Bonds7

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

N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 126465616) has the molecular formula C22H33FN2O2S and a molecular weight of 408.58 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID126465616
Molecular FormulaC22H33FN2O2S
Molecular Weight408.58 g/mol
Exact Mass408.22
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C22H33FN2O2S/c1-24(22(26)16-27-2)21(15-17-3-5-19(23)6-4-17)18-7-11-25(12-8-18)20-9-13-28-14-10-20/h3-6,18,20-21H,7-16H2,1-2H3
InChIKeyTWZVTXCWZRTGNS-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 126465616) is N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C2CCSCC2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is TWZVTXCWZRTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O2S/c1-24(22(26)16-27-2)21(15-17-3-5-19(23)6-4-17)18-7-11-25(12-8-18)20-9-13-28-14-10-20/h3-6,18,20-21H,7-16H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[2-(4-fluorophenyl)-1-[1-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 408.58 g/mol, XLogP of 3.45, 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-(thian-4-yl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 126465616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).