[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate

C26H24F2N2O4S — CID 69112413

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate
SMILESCc1nc(C(=O)N2CCCC[C@@H]2CC(=O)OCC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C26H24F2N2O4S/c1-16-29-24(25(35-16)18-5-4-6-20(28)13-18)26(33)30-12-3-2-7-21(30)14-23(32)34-15-22(31)17-8-10-19(27)11-9-17/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3/t21-/m1/s1
InChIKeyKSVKOALKDVRMIY-OAQYLSRUSA-N
MW498.55 g/mol
LogP5.21
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate (PubChem CID 69112413) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate
PubChem CID69112413
Molecular FormulaC26H24F2N2O4S
Molecular Weight498.55 g/mol
Exact Mass498.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate
SMILESCc1nc(C(=O)N2CCCC[C@@H]2CC(=O)OCC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C26H24F2N2O4S/c1-16-29-24(25(35-16)18-5-4-6-20(28)13-18)26(33)30-12-3-2-7-21(30)14-23(32)34-15-22(31)17-8-10-19(27)11-9-17/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3/t21-/m1/s1
InChIKeyKSVKOALKDVRMIY-OAQYLSRUSA-N
XLogP5.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146391
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
tert-butyl N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]carbamate
CID 67018260
[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 68632496
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[[5-(3-methoxyphenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
CID 67157832
[2-(aminomethyl)piperidin-1-yl]-[2-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 158330862
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66968232
2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411156
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 67157873

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate (CID 69112413) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate is Cc1nc(C(=O)N2CCCC[C@@H]2CC(=O)OCC(=O)c2ccc(F)cc2)c(-c2cccc(F)c2)s1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate?
The InChIKey is KSVKOALKDVRMIY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c1-16-29-24(25(35-16)18-5-4-6-20(28)13-18)26(33)30-12-3-2-7-21(30)14-23(32)34-15-22(31)17-8-10-19(27)11-9-17/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate has a molecular weight of 498.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(2R)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 69112413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).