1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C22H19BrF2N2OS — CID 3853833

IUPAC1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H19BrF2N2OS/c23-17-3-1-2-16(12-17)20-13-29-22(26-20)15-6-8-27(9-7-15)21(28)11-14-4-5-18(24)19(25)10-14/h1-5,10,12-13,15H,6-9,11H2
InChIKeyMQXZQVKJHJGICJ-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.80
Rot. Bonds4

About 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 3853833) has the molecular formula C22H19BrF2N2OS and a molecular weight of 477.37 g/mol. Its IUPAC name is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID3853833
Molecular FormulaC22H19BrF2N2OS
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Name1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C22H19BrF2N2OS/c23-17-3-1-2-16(12-17)20-13-29-22(26-20)15-6-8-27(9-7-15)21(28)11-14-4-5-18(24)19(25)10-14/h1-5,10,12-13,15H,6-9,11H2
InChIKeyMQXZQVKJHJGICJ-UHFFFAOYSA-N
XLogP5.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3445283
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 23936131
4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 116966608
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
CID 3375206
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 3718508
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3712618
(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3715935
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 3755955
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 3870667
4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
CID 1390058
4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
CID 44664830
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 3853833) is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is MQXZQVKJHJGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2OS/c23-17-3-1-2-16(12-17)20-13-29-22(26-20)15-6-8-27(9-7-15)21(28)11-14-4-5-18(24)19(25)10-14/h1-5,10,12-13,15H,6-9,11H2.
What are the key properties of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 477.37 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 3853833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).