2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone

C21H26BrN3O2S2 — CID 55950211

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)Cc3csc(-c4cc(Br)cs4)n3)CC2)CC1
InChIInChI=1S/C21H26BrN3O2S2/c1-14-2-6-25(7-3-14)21(27)15-4-8-24(9-5-15)19(26)11-17-13-29-20(23-17)18-10-16(22)12-28-18/h10,12-15H,2-9,11H2,1H3
InChIKeyHHSOVSCCMDXBGM-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.67
Rot. Bonds4

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55950211) has the molecular formula C21H26BrN3O2S2 and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55950211
Molecular FormulaC21H26BrN3O2S2
Molecular Weight496.50 g/mol
Exact Mass495.06
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)Cc3csc(-c4cc(Br)cs4)n3)CC2)CC1
InChIInChI=1S/C21H26BrN3O2S2/c1-14-2-6-25(7-3-14)21(27)15-4-8-24(9-5-15)19(26)11-17-13-29-20(23-17)18-10-16(22)12-28-18/h10,12-15H,2-9,11H2,1H3
InChIKeyHHSOVSCCMDXBGM-UHFFFAOYSA-N
XLogP4.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55885505
1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 96529648
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 55856304
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 60523337
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 55673036
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 119738132
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134029959
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 38385321
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 55950211) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone is CC1CCN(C(=O)C2CCN(C(=O)Cc3csc(-c4cc(Br)cs4)n3)CC2)CC1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is HHSOVSCCMDXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2S2/c1-14-2-6-25(7-3-14)21(27)15-4-8-24(9-5-15)19(26)11-17-13-29-20(23-17)18-10-16(22)12-28-18/h10,12-15H,2-9,11H2,1H3.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 496.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55950211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).