2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide

C30H28ClN3O3S — CID 59208884

IUPAC2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C3CCN(C(=O)COc4ccccc4Cl)CC3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C30H28ClN3O3S/c1-20-11-12-25(23(17-20)21-7-3-2-4-8-21)32-29(36)26-19-38-30(33-26)22-13-15-34(16-14-22)28(35)18-37-27-10-6-5-9-24(27)31/h2-12,17,19,22H,13-16,18H2,1H3,(H,32,36)
InChIKeyQPBGVEOMEXAULX-UHFFFAOYSA-N
MW546.09 g/mol
LogP6.81
Rot. Bonds7

About 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59208884) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID59208884
Molecular FormulaC30H28ClN3O3S
Molecular Weight546.09 g/mol
Exact Mass545.15
IUPAC Name2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(C3CCN(C(=O)COc4ccccc4Cl)CC3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C30H28ClN3O3S/c1-20-11-12-25(23(17-20)21-7-3-2-4-8-21)32-29(36)26-19-38-30(33-26)22-13-15-34(16-14-22)28(35)18-37-27-10-6-5-9-24(27)31/h2-12,17,19,22H,13-16,18H2,1H3,(H,32,36)
InChIKeyQPBGVEOMEXAULX-UHFFFAOYSA-N
XLogP6.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-acetamidopropanoyl)piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59209887
methyl (3R)-3-methyl-4-[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 59209024
ethyl 2-[[4-[4-[(4-methyl-2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 59209995
N-(4-methyl-2-phenylphenyl)-2-[1-(propylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209237
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017
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-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70908044
N-(4-methyl-2-phenylphenyl)-2-[4-(pyridin-3-ylmethyl)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 71026080
2-(1-hex-5-enoylpiperidin-4-yl)-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209919

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 59208884) is 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(C3CCN(C(=O)COc4ccccc4Cl)CC3)n2)c(-c2ccccc2)c1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QPBGVEOMEXAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-20-11-12-25(23(17-20)21-7-3-2-4-8-21)32-29(36)26-19-38-30(33-26)22-13-15-34(16-14-22)28(35)18-37-27-10-6-5-9-24(27)31/h2-12,17,19,22H,13-16,18H2,1H3,(H,32,36).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 546.09 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-(4-methyl-2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).