N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H26ClN3O3S2 — CID 4989865

IUPACN-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)n1
InChIInChI=1S/C25H26ClN3O3S2/c1-32-22-8-5-18(26)14-20(22)27-24(31)21-15-34-25(28-21)17-9-11-29(12-10-17)23(30)13-16-3-6-19(33-2)7-4-16/h3-8,14-15,17H,9-13H2,1-2H3,(H,27,31)
InChIKeyGLBOXEPLADIHDU-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.73
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 4989865) has the molecular formula C25H26ClN3O3S2 and a molecular weight of 516.09 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID4989865
Molecular FormulaC25H26ClN3O3S2
Molecular Weight516.09 g/mol
Exact Mass515.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)n1
InChIInChI=1S/C25H26ClN3O3S2/c1-32-22-8-5-18(26)14-20(22)27-24(31)21-15-34-25(28-21)17-9-11-29(12-10-17)23(30)13-16-3-6-19(33-2)7-4-16/h3-8,14-15,17H,9-13H2,1-2H3,(H,27,31)
InChIKeyGLBOXEPLADIHDU-UHFFFAOYSA-N
XLogP5.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23820495
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3872357
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3456165
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 4598056
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 5178862
N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5011218
N-(5-chloro-2-methoxyphenyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3800597
N-[2-(4-chlorophenyl)phenyl]-2-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209521
N-(2-ethylpyrazol-3-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23911402
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23909850
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(2-methylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 23762695

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 4989865) is N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(SC)cc3)CC2)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GLBOXEPLADIHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S2/c1-32-22-8-5-18(26)14-20(22)27-24(31)21-15-34-25(28-21)17-9-11-29(12-10-17)23(30)13-16-3-6-19(33-2)7-4-16/h3-8,14-15,17H,9-13H2,1-2H3,(H,27,31).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.09 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4989865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).