N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

C21H34N2O2S — CID 50950173

IUPACN-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
SMILESCCCCN(Cc1sccc1C)C(=O)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H34N2O2S/c1-3-4-10-23(16-20-17(2)9-15-26-20)21(24)18-5-11-22(12-6-18)19-7-13-25-14-8-19/h9,15,18-19H,3-8,10-14,16H2,1-2H3
InChIKeyBCONYTHBOPICND-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.08
Rot. Bonds7

About N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 50950173) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
PubChem CID50950173
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
SMILESCCCCN(Cc1sccc1C)C(=O)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H34N2O2S/c1-3-4-10-23(16-20-17(2)9-15-26-20)21(24)18-5-11-22(12-6-18)19-7-13-25-14-8-19/h9,15,18-19H,3-8,10-14,16H2,1-2H3
InChIKeyBCONYTHBOPICND-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide (CID 50950173) is N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide is CCCCN(Cc1sccc1C)C(=O)C1CCN(C2CCOCC2)CC1.
What is the InChIKey of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide?
The InChIKey is BCONYTHBOPICND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-3-4-10-23(16-20-17(2)9-15-26-20)21(24)18-5-11-22(12-6-18)19-7-13-25-14-8-19/h9,15,18-19H,3-8,10-14,16H2,1-2H3.
What are the key properties of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide?
N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 378.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50950173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).