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

C25H33N3O4S — CID 59208780

IUPACmethyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C25H33N3O4S/c1-16(14-21(29)32-5)24(31)28-12-10-17(11-13-28)23-27-20(15-33-23)22(30)26-19-9-7-6-8-18(19)25(2,3)4/h6-9,15-17H,10-14H2,1-5H3,(H,26,30)
InChIKeyLSRRYEJMJKGMGZ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.60
Rot. Bonds6

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

methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 59208780) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
PubChem CID59208780
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Namemethyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1
InChIInChI=1S/C25H33N3O4S/c1-16(14-21(29)32-5)24(31)28-12-10-17(11-13-28)23-27-20(15-33-23)22(30)26-19-9-7-6-8-18(19)25(2,3)4/h6-9,15-17H,10-14H2,1-5H3,(H,26,30)
InChIKeyLSRRYEJMJKGMGZ-UHFFFAOYSA-N
XLogP4.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-tert-butylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210295
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 59209024
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
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
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
N-(2-tert-butylphenyl)-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210275
N-(2-tert-butylphenyl)-2-(1-pent-4-enylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209177
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate (CID 59208780) is methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)N1CCC(c2nc(C(=O)Nc3ccccc3C(C)(C)C)cs2)CC1.
What is the InChIKey of methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The InChIKey is LSRRYEJMJKGMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-16(14-21(29)32-5)24(31)28-12-10-17(11-13-28)23-27-20(15-33-23)22(30)26-19-9-7-6-8-18(19)25(2,3)4/h6-9,15-17H,10-14H2,1-5H3,(H,26,30).
What are the key properties of methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 471.62 g/mol, XLogP of 4.60, 6 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-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 59208780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).