N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C23H31N3O2S — CID 112759795

IUPACN-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C23H31N3O2S/c1-4-25(5-2)15-14-24-23(28)19-12-13-21(27)26(18-10-8-17(3)9-11-18)22(19)20-7-6-16-29-20/h6-11,16,19,22H,4-5,12-15H2,1-3H3,(H,24,28)
InChIKeySPMVIWDMKIRSKS-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.00
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 112759795) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
PubChem CID112759795
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(C)cc2)C1c1cccs1
InChIInChI=1S/C23H31N3O2S/c1-4-25(5-2)15-14-24-23(28)19-12-13-21(27)26(18-10-8-17(3)9-11-18)22(19)20-7-6-16-29-20/h6-11,16,19,22H,4-5,12-15H2,1-3H3,(H,24,28)
InChIKeySPMVIWDMKIRSKS-UHFFFAOYSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 112759795) is N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is CCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(C)cc2)C1c1cccs1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The InChIKey is SPMVIWDMKIRSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-4-25(5-2)15-14-24-23(28)19-12-13-21(27)26(18-10-8-17(3)9-11-18)22(19)20-7-6-16-29-20/h6-11,16,19,22H,4-5,12-15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 112759795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).