1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C23H30N2O2S — CID 110232249

IUPAC1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCCC(Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H30N2O2S/c1-4-8-21(26)25-13-7-12-23(17-25,22(27)24(2)3)16-18-9-5-10-19(15-18)20-11-6-14-28-20/h5-6,9-11,14-15H,4,7-8,12-13,16-17H2,1-3H3
InChIKeyRNVUHJUFHQJBQX-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.45
Rot. Bonds6

About 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110232249) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID110232249
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCCC(Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H30N2O2S/c1-4-8-21(26)25-13-7-12-23(17-25,22(27)24(2)3)16-18-9-5-10-19(15-18)20-11-6-14-28-20/h5-6,9-11,14-15H,4,7-8,12-13,16-17H2,1-3H3
InChIKeyRNVUHJUFHQJBQX-UHFFFAOYSA-N
XLogP4.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 110232249) is 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CCCC(=O)N1CCCC(Cc2cccc(-c3cccs3)c2)(C(=O)N(C)C)C1.
What is the InChIKey of 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is RNVUHJUFHQJBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-4-8-21(26)25-13-7-12-23(17-25,22(27)24(2)3)16-18-9-5-10-19(15-18)20-11-6-14-28-20/h5-6,9-11,14-15H,4,7-8,12-13,16-17H2,1-3H3.
What are the key properties of 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110232249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).