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

C26H28FN3O3S — CID 5158249

IUPAC2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1C
InChIInChI=1S/C26H28FN3O3S/c1-17-3-8-22(13-18(17)2)33-15-24(31)30-11-9-20(10-12-30)26-29-23(16-34-26)25(32)28-14-19-4-6-21(27)7-5-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,28,32)
InChIKeyJDERAEKZDKFSPZ-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.61
Rot. Bonds7

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

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5158249) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID5158249
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1C
InChIInChI=1S/C26H28FN3O3S/c1-17-3-8-22(13-18(17)2)33-15-24(31)30-11-9-20(10-12-30)26-29-23(16-34-26)25(32)28-14-19-4-6-21(27)7-5-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,28,32)
InChIKeyJDERAEKZDKFSPZ-UHFFFAOYSA-N
XLogP4.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3390633
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone;ethane
CID 142982952
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
CID 135462774
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5011218
2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3591699

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 5158249) is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1C.
What is the InChIKey of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JDERAEKZDKFSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-17-3-8-22(13-18(17)2)33-15-24(31)30-11-9-20(10-12-30)26-29-23(16-34-26)25(32)28-14-19-4-6-21(27)7-5-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).