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

C22H27FN2O3S — CID 45241533

IUPACN-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H27FN2O3S/c1-24(21(26)15-28-2)19(14-16-5-7-18(23)8-6-16)17-9-11-25(12-10-17)22(27)20-4-3-13-29-20/h3-8,13,17,19H,9-12,14-15H2,1-2H3
InChIKeyLISZAGOJFVQSRQ-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.46
Rot. Bonds7

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

N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (PubChem CID 45241533) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
PubChem CID45241533
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H27FN2O3S/c1-24(21(26)15-28-2)19(14-16-5-7-18(23)8-6-16)17-9-11-25(12-10-17)22(27)20-4-3-13-29-20/h3-8,13,17,19H,9-12,14-15H2,1-2H3
InChIKeyLISZAGOJFVQSRQ-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.46
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-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide (CID 45241533) is N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C(Cc1ccc(F)cc1)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
The InChIKey is LISZAGOJFVQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-24(21(26)15-28-2)19(14-16-5-7-18(23)8-6-16)17-9-11-25(12-10-17)22(27)20-4-3-13-29-20/h3-8,13,17,19H,9-12,14-15H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide?
N-[2-(4-fluorophenyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide has a molecular weight of 418.53 g/mol, XLogP of 3.46, 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-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 45241533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).