N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide

C26H37N3O2S — CID 142983032

IUPACN-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=O)N1CCC(c2nc(C(=O)N(C)c3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C26H37N3O2S/c1-6-7-8-13-23(30)29-16-14-19(15-17-29)24-27-21(18-32-24)25(31)28(5)22-12-10-9-11-20(22)26(2,3)4/h9-12,18-19H,6-8,13-17H2,1-5H3
InChIKeyVJLFDELHQKRMIC-UHFFFAOYSA-N
MW455.67 g/mol
LogP6.00
Rot. Bonds7

About N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide

N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 142983032) has the molecular formula C26H37N3O2S and a molecular weight of 455.67 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID142983032
Molecular FormulaC26H37N3O2S
Molecular Weight455.67 g/mol
Exact Mass455.26
IUPAC NameN-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCCCCCC(=O)N1CCC(c2nc(C(=O)N(C)c3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C26H37N3O2S/c1-6-7-8-13-23(30)29-16-14-19(15-17-29)24-27-21(18-32-24)25(31)28(5)22-12-10-9-11-20(22)26(2,3)4/h9-12,18-19H,6-8,13-17H2,1-5H3
InChIKeyVJLFDELHQKRMIC-UHFFFAOYSA-N
XLogP6.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-1-one
CID 67156872
2-[1-[[(E)-but-2-enyl]carbamothioyl]piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 142982658
N-(2-tert-butylphenyl)-2-(1-propylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59210272
2-[1-(but-2-enylcarbamoyl)piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 72531406
N-(2-tert-butylphenyl)-2-[1-(2-methylbutyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209425
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3824098
2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 142706070

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide (CID 142983032) is N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide is CCCCCC(=O)N1CCC(c2nc(C(=O)N(C)c3ccccc3C(C)(C)C)cs2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is VJLFDELHQKRMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-6-7-8-13-23(30)29-16-14-19(15-17-29)24-27-21(18-32-24)25(31)28(5)22-12-10-9-11-20(22)26(2,3)4/h9-12,18-19H,6-8,13-17H2,1-5H3.
What are the key properties of N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide?
N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 455.67 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-(1-hexanoylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).