1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one

C24H25BrN2OS2 — CID 3375206

IUPAC1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccccc1SCCC(=O)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C24H25BrN2OS2/c1-17-5-2-3-8-22(17)29-14-11-23(28)27-12-9-18(10-13-27)24-26-21(16-30-24)19-6-4-7-20(25)15-19/h2-8,15-16,18H,9-14H2,1H3
InChIKeyZUIPBTSPRDBCCH-UHFFFAOYSA-N
MW501.52 g/mol
LogP6.77
Rot. Bonds6

About 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one

1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one (PubChem CID 3375206) has the molecular formula C24H25BrN2OS2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
PubChem CID3375206
Molecular FormulaC24H25BrN2OS2
Molecular Weight501.52 g/mol
Exact Mass500.06
IUPAC Name1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccccc1SCCC(=O)N1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C24H25BrN2OS2/c1-17-5-2-3-8-22(17)29-14-11-23(28)27-12-9-18(10-13-27)24-26-21(16-30-24)19-6-4-7-20(25)15-19/h2-8,15-16,18H,9-14H2,1H3
InChIKeyZUIPBTSPRDBCCH-UHFFFAOYSA-N
XLogP6.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3853833
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
[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
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39282675
4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
CID 1390058
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 3755955
4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
CID 44664830
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone
CID 4988827
3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3738397
2-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one (CID 3375206) is 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one is Cc1ccccc1SCCC(=O)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]-3-(2-methylphenyl)sulfanylpropan-1-one?
The InChIKey is ZUIPBTSPRDBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2OS2/c1-17-5-2-3-8-22(17)29-14-11-23(28)27-12-9-18(10-13-27)24-26-21(16-30-24)19-6-4-7-20(25)15-19/h2-8,15-16,18H,9-14H2,1H3.
What are the key properties of 1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one?
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one has a molecular weight of 501.52 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3-(2-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 3375206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).