1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide

C22H32N2O3S — CID 86962232

IUPAC1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCCC(C(=O)Nc2cccc(CSC3CCOCC3)c2)C1
InChIInChI=1S/C22H32N2O3S/c1-2-5-21(25)24-11-4-7-18(15-24)22(26)23-19-8-3-6-17(14-19)16-28-20-9-12-27-13-10-20/h3,6,8,14,18,20H,2,4-5,7,9-13,15-16H2,1H3,(H,23,26)
InChIKeyRNARMHKQUVLELL-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.08
Rot. Bonds7

About 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide

1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 86962232) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID86962232
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide
SMILESCCCC(=O)N1CCCC(C(=O)Nc2cccc(CSC3CCOCC3)c2)C1
InChIInChI=1S/C22H32N2O3S/c1-2-5-21(25)24-11-4-7-18(15-24)22(26)23-19-8-3-6-17(14-19)16-28-20-9-12-27-13-10-20/h3,6,8,14,18,20H,2,4-5,7,9-13,15-16H2,1H3,(H,23,26)
InChIKeyRNARMHKQUVLELL-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[3-(ethylaminomethyl)phenyl]piperidine-3-carboxamide
CID 119438060
N-(3-iodophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255391
1-butanoyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 55945797
(3R)-N-(3-ethylphenyl)-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 94082707
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
1-butanoyl-N-[5-(oxan-4-yl)-1H-pyrazol-3-yl]piperidine-3-carboxamide
CID 155949004
(3S)-1-butanoyl-N-thiophen-3-ylpiperidine-3-carboxamide
CID 99564667
1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 86961594
N-(3-ethylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46516477
N-(3-bromophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255103
1-butanoyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 55914431
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide (CID 86962232) is 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide is CCCC(=O)N1CCCC(C(=O)Nc2cccc(CSC3CCOCC3)c2)C1.
What is the InChIKey of 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is RNARMHKQUVLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-2-5-21(25)24-11-4-7-18(15-24)22(26)23-19-8-3-6-17(14-19)16-28-20-9-12-27-13-10-20/h3,6,8,14,18,20H,2,4-5,7,9-13,15-16H2,1H3,(H,23,26).
What are the key properties of 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide?
1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 86962232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).