[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H22F2N2O2S — CID 66968232

IUPAC[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cc3c(F)cccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22F2N2O2S/c1-15-28-23(24(32-15)16-8-10-17(26)11-9-16)25(30)29-12-3-2-5-18(29)13-19-14-20-21(27)6-4-7-22(20)31-19/h4,6-11,14,18H,2-3,5,12-13H2,1H3/t18-/m0/s1
InChIKeySVNDHWPBFLWLGX-SFHVURJKSA-N
MW452.53 g/mol
LogP6.38
Rot. Bonds4

About [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 66968232) has the molecular formula C25H22F2N2O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID66968232
Molecular FormulaC25H22F2N2O2S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cc3c(F)cccc3o2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22F2N2O2S/c1-15-28-23(24(32-15)16-8-10-17(26)11-9-16)25(30)29-12-3-2-5-18(29)13-19-14-20-21(27)6-4-7-22(20)31-19/h4,6-11,14,18H,2-3,5,12-13H2,1H3/t18-/m0/s1
InChIKeySVNDHWPBFLWLGX-SFHVURJKSA-N
XLogP6.38
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
CID 23146308
[(2S)-2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67157956
[(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
[(2S)-2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 25167345
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146268
[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
[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
[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
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(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) is [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC[C@H]2Cc2cc3c(F)cccc3o2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is SVNDHWPBFLWLGX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F2N2O2S/c1-15-28-23(24(32-15)16-8-10-17(26)11-9-16)25(30)29-12-3-2-5-18(29)13-19-14-20-21(27)6-4-7-22(20)31-19/h4,6-11,14,18H,2-3,5,12-13H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 452.53 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 66968232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).