N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H25ClFN3O2S — CID 5011218

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)ccc1CNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H25ClFN3O2S/c1-16-12-20(26)5-4-19(16)14-28-24(32)22-15-33-25(29-22)18-8-10-30(11-9-18)23(31)13-17-2-6-21(27)7-3-17/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,28,32)
InChIKeyZHWUMQAIEDHTMB-UHFFFAOYSA-N
MW486.01 g/mol
LogP5.12
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 5011218) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID5011218
Molecular FormulaC25H25ClFN3O2S
Molecular Weight486.01 g/mol
Exact Mass485.13
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)ccc1CNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H25ClFN3O2S/c1-16-12-20(26)5-4-19(16)14-28-24(32)22-15-33-25(29-22)18-8-10-30(11-9-18)23(31)13-17-2-6-21(27)7-3-17/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,28,32)
InChIKeyZHWUMQAIEDHTMB-UHFFFAOYSA-N
XLogP5.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891
ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
CID 3687362
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23909850
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(2-methylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 23762695
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4986303
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3456165
N-[(2,4-difluorophenyl)methyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3854076
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3870448
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-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 4999345

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 5011218) is N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(Cl)ccc1CNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZHWUMQAIEDHTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c1-16-12-20(26)5-4-19(16)14-28-24(32)22-15-33-25(29-22)18-8-10-30(11-9-18)23(31)13-17-2-6-21(27)7-3-17/h2-7,12,15,18H,8-11,13-14H2,1H3,(H,28,32).
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 486.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5011218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).