N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H32N4O3S — CID 59209045

IUPACN-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCC(=O)NC)CC3)n2)cc1
InChIInChI=1S/C28H32N4O3S/c1-3-19-8-10-20(11-9-19)22-6-4-5-7-23(22)30-27(35)24-18-36-28(31-24)21-14-16-32(17-15-21)26(34)13-12-25(33)29-2/h4-11,18,21H,3,12-17H2,1-2H3,(H,29,33)(H,30,35)
InChIKeyLHUJJDCFJLIAAM-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.86
Rot. Bonds8

About N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209045) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209045
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCC(=O)NC)CC3)n2)cc1
InChIInChI=1S/C28H32N4O3S/c1-3-19-8-10-20(11-9-19)22-6-4-5-7-23(22)30-27(35)24-18-36-28(31-24)21-14-16-32(17-15-21)26(34)13-12-25(33)29-2/h4-11,18,21H,3,12-17H2,1-2H3,(H,29,33)(H,30,35)
InChIKeyLHUJJDCFJLIAAM-UHFFFAOYSA-N
XLogP4.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208769
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
2-[1-(ethylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208694
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675
2-[1-(4-oxohexanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 71026081
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
N-[2-(4-ethylphenyl)phenyl]-2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208980
2-[1-(butylcarbamothioyl)piperidin-4-yl]-N-[2-(4-ethylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208989
N-[2-(4-ethylphenyl)phenyl]-2-[1-(prop-2-ynylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210081
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209045) is N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCC(=O)NC)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LHUJJDCFJLIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-3-19-8-10-20(11-9-19)22-6-4-5-7-23(22)30-27(35)24-18-36-28(31-24)21-14-16-32(17-15-21)26(34)13-12-25(33)29-2/h4-11,18,21H,3,12-17H2,1-2H3,(H,29,33)(H,30,35).
What are the key properties of N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).