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

C28H31N3O4S — CID 59209024

IUPACmethyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-9-10-23(22(15-18)20-7-5-4-6-8-20)29-26(33)24-17-36-27(30-24)21-11-13-31(14-12-21)28(34)19(2)16-25(32)35-3/h4-10,15,17,19,21H,11-14,16H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyNTQSDJLOQARFQA-LJQANCHMSA-N
MW505.64 g/mol
LogP5.28
Rot. Bonds7

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

methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 59209024) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID59209024
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namemethyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1
InChIInChI=1S/C28H31N3O4S/c1-18-9-10-23(22(15-18)20-7-5-4-6-8-20)29-26(33)24-17-36-27(30-24)21-11-13-31(14-12-21)28(34)19(2)16-25(32)35-3/h4-10,15,17,19,21H,11-14,16H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyNTQSDJLOQARFQA-LJQANCHMSA-N
XLogP5.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 59208780
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 59209995
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59208884
N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237
2-[1-(3-acetamidopropanoyl)piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209887
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
2-[1-(methoxymethylcarbamothioyl)piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209245
N-(4-methyl-2-phenylphenyl)-2-[4-(pyridin-3-ylmethyl)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 71026080
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017
2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70908044

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (CID 59209024) is methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1.
What is the InChIKey of methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is NTQSDJLOQARFQA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18-9-10-23(22(15-18)20-7-5-4-6-8-20)29-26(33)24-17-36-27(30-24)21-11-13-31(14-12-21)28(34)19(2)16-25(32)35-3/h4-10,15,17,19,21H,11-14,16H2,1-3H3,(H,29,33)/t19-/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 505.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59209024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).