1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide

C21H25FN2O2S — CID 24817119

IUPAC1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C21H25FN2O2S/c1-15-9-11-27-19(15)14-23(2)21(26)17-6-7-20(25)24(13-17)10-8-16-4-3-5-18(22)12-16/h3-5,9,11-12,17H,6-8,10,13-14H2,1-2H3
InChIKeyYHNDHJVUMARXRW-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.64
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide

1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24817119) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID24817119
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C21H25FN2O2S/c1-15-9-11-27-19(15)14-23(2)21(26)17-6-7-20(25)24(13-17)10-8-16-4-3-5-18(22)12-16/h3-5,9,11-12,17H,6-8,10,13-14H2,1-2H3
InChIKeyYHNDHJVUMARXRW-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide (CID 24817119) is 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide is Cc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is YHNDHJVUMARXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-15-9-11-27-19(15)14-23(2)21(26)17-6-7-20(25)24(13-17)10-8-16-4-3-5-18(22)12-16/h3-5,9,11-12,17H,6-8,10,13-14H2,1-2H3.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24817119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).