methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

C27H35N3O4S — CID 142983097

IUPACmethyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C3CCC(C)CC3)cs2)CC1
InChIInChI=1S/C27H35N3O4S/c1-18-7-9-19(10-8-18)21-5-3-4-6-22(21)28-26(33)23-17-35-27(29-23)20-13-15-30(16-14-20)24(31)11-12-25(32)34-2/h3-6,17-20H,7-16H2,1-2H3,(H,28,33)
InChIKeyZBRSJBJOMKPHPZ-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.35
Rot. Bonds7

About methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 142983097) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID142983097
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Namemethyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C3CCC(C)CC3)cs2)CC1
InChIInChI=1S/C27H35N3O4S/c1-18-7-9-19(10-8-18)21-5-3-4-6-22(21)28-26(33)23-17-35-27(29-23)20-13-15-30(16-14-20)24(31)11-12-25(32)34-2/h3-6,17-20H,7-16H2,1-2H3,(H,28,33)
InChIKeyZBRSJBJOMKPHPZ-UHFFFAOYSA-N
XLogP5.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967
methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208943
2-(1-hexanoylpiperidin-4-yl)-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 71025983
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 4986353
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 142983150
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017
methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 59208780
N-(2-chloro-5-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3752944

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (CID 142983097) is methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C3CCC(C)CC3)cs2)CC1.
What is the InChIKey of methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is ZBRSJBJOMKPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-7-9-19(10-8-18)21-5-3-4-6-22(21)28-26(33)23-17-35-27(29-23)20-13-15-30(16-14-20)24(31)11-12-25(32)34-2/h3-6,17-20H,7-16H2,1-2H3,(H,28,33).
What are the key properties of methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 497.66 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[[2-(4-methylcyclohexyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 142983097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).