N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide

C27H30N2O2S — CID 155982942

IUPACN-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2csc(C)c2)CC1
InChIInChI=1S/C27H30N2O2S/c1-3-28-26(31)27(12-14-29(15-13-27)25(30)24-16-20(2)32-19-24)18-21-8-7-11-23(17-21)22-9-5-4-6-10-22/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,28,31)
InChIKeyXCQLMJMGNYDWLH-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.32
Rot. Bonds6

About N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide

N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 155982942) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
PubChem CID155982942
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2csc(C)c2)CC1
InChIInChI=1S/C27H30N2O2S/c1-3-28-26(31)27(12-14-29(15-13-27)25(30)24-16-20(2)32-19-24)18-21-8-7-11-23(17-21)22-9-5-4-6-10-22/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,28,31)
InChIKeyXCQLMJMGNYDWLH-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-N-ethyl-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084101
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
N-ethyl-1-(pyrazine-2-carbonyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083881
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
1-(cyclohexanecarbonyl)-N-ethyl-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805756

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide (CID 155982942) is N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide is CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2csc(C)c2)CC1.
What is the InChIKey of N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is XCQLMJMGNYDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-3-28-26(31)27(12-14-29(15-13-27)25(30)24-16-20(2)32-19-24)18-21-8-7-11-23(17-21)22-9-5-4-6-10-22/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,28,31).
What are the key properties of N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide?
N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 155982942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).