2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C27H37N3O2S — CID 71025985

IUPAC2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=O)C1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1
InChIInChI=1S/C27H37N3O2S/c1-2-3-5-12-25(31)20-13-15-21(16-14-20)27-29-23(19-33-27)26(32)28-22-10-6-7-11-24(22)30-17-8-4-9-18-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,32)
InChIKeyVGQSZCGWZACTHV-UHFFFAOYSA-N
MW467.68 g/mol
LogP6.81
Rot. Bonds9

About 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 71025985) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID71025985
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=O)C1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1
InChIInChI=1S/C27H37N3O2S/c1-2-3-5-12-25(31)20-13-15-21(16-14-20)27-29-23(19-33-27)26(32)28-22-10-6-7-11-24(22)30-17-8-4-9-18-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,32)
InChIKeyVGQSZCGWZACTHV-UHFFFAOYSA-N
XLogP6.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(pentylcarbamoyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210136
N-(2-piperidin-1-ylphenyl)-2-[1-(prop-2-enylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209195
but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210334
2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209980
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
2-[1-(2-methylbutyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210146
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120641148
N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209656
2-(1-propylpiperidin-4-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209691
2-[1-(3-cyclopropylpropanethioyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210075

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 71025985) is 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide is CCCCCC(=O)C1CCC(c2nc(C(=O)Nc3ccccc3N3CCCCC3)cs2)CC1.
What is the InChIKey of 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VGQSZCGWZACTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-2-3-5-12-25(31)20-13-15-21(16-14-20)27-29-23(19-33-27)26(32)28-22-10-6-7-11-24(22)30-17-8-4-9-18-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,32).
What are the key properties of 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 467.68 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71025985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).