heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H41N3O3S — CID 142982967

IUPACheptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1.CCCCCCC
InChIInChI=1S/C21H25N3O3S.C7H16/c1-14-5-3-4-6-17(14)22-20(27)18-13-28-21(23-18)16-9-11-24(12-10-16)19(26)8-7-15(2)25;1-3-5-7-6-4-2/h3-6,13,16H,7-12H2,1-2H3,(H,22,27);3-7H2,1-2H3
InChIKeyXHFQSNGEIMURFV-UHFFFAOYSA-N
MW499.72 g/mol
LogP6.76
Rot. Bonds10

About heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142982967) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Nameheptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID142982967
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Nameheptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1.CCCCCCC
InChIInChI=1S/C21H25N3O3S.C7H16/c1-14-5-3-4-6-17(14)22-20(27)18-13-28-21(23-18)16-9-11-24(12-10-16)19(26)8-7-15(2)25;1-3-5-7-6-4-2/h3-6,13,16H,7-12H2,1-2H3,(H,22,27);3-7H2,1-2H3
InChIKeyXHFQSNGEIMURFV-UHFFFAOYSA-N
XLogP6.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.76
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-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142983097
2-(1-hex-5-enoylpiperidin-4-yl)-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209919
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
2-[1-(pentylcarbamoyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210136
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 142983062
2-(4-hexanoylcyclohexyl)-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71025985
2-[1-(3-acetamidopropanoyl)piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209887
2-[1-(4-oxohexanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 71026081

Frequently Asked Questions

What is the IUPAC name of heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142982967) is heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C)cs2)CC1.CCCCCCC.
What is the InChIKey of heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XHFQSNGEIMURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.C7H16/c1-14-5-3-4-6-17(14)22-20(27)18-13-28-21(23-18)16-9-11-24(12-10-16)19(26)8-7-15(2)25;1-3-5-7-6-4-2/h3-6,13,16H,7-12H2,1-2H3,(H,22,27);3-7H2,1-2H3.
What are the key properties of heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.72 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).