1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide

C26H36N2O2S — CID 55454351

IUPAC1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c2cccs2)cc1
InChIInChI=1S/C26H36N2O2S/c1-18(2)17-19-8-10-20(11-9-19)23(22-7-6-16-31-22)27-24(29)21-12-14-28(15-13-21)25(30)26(3,4)5/h6-11,16,18,21,23H,12-15,17H2,1-5H3,(H,27,29)
InChIKeyBKYYAERIBXUWAQ-UHFFFAOYSA-N
MW440.65 g/mol
LogP5.44
Rot. Bonds6

About 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide (PubChem CID 55454351) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide
PubChem CID55454351
Molecular FormulaC26H36N2O2S
Molecular Weight440.65 g/mol
Exact Mass440.25
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide
SMILESCC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c2cccs2)cc1
InChIInChI=1S/C26H36N2O2S/c1-18(2)17-19-8-10-20(11-9-19)23(22-7-6-16-31-22)27-24(29)21-12-14-28(15-13-21)25(30)26(3,4)5/h6-11,16,18,21,23H,12-15,17H2,1-5H3,(H,27,29)
InChIKeyBKYYAERIBXUWAQ-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-carbonyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-3-carboxamide
CID 43043393
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 55751666
1-(4-chlorobenzoyl)-N-[(4-propylphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 46655706
2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
CID 30095256
1-(4-fluorobenzoyl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 41441647
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 55429946
N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 24553086
ethyl 4-[[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24553056
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55987080
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxamide
CID 10195542
1-(2,2-dimethylpropanoyl)-N-[1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 134028904
1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 25482787

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide (CID 55454351) is 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide is CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c2cccs2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide?
The InChIKey is BKYYAERIBXUWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-18(2)17-19-8-10-20(11-9-19)23(22-7-6-16-31-22)27-24(29)21-12-14-28(15-13-21)25(30)26(3,4)5/h6-11,16,18,21,23H,12-15,17H2,1-5H3,(H,27,29).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide has a molecular weight of 440.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55454351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).