1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one

C18H20BrFN2OS — CID 134049380

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H20BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-2,4-7H,3,8-13H2
InChIKeyZRCDBGZHJMLLMM-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.93
Rot. Bonds5

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 134049380) has the molecular formula C18H20BrFN2OS and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID134049380
Molecular FormulaC18H20BrFN2OS
Molecular Weight411.34 g/mol
Exact Mass410.05
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H20BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-2,4-7H,3,8-13H2
InChIKeyZRCDBGZHJMLLMM-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 112838759
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78788998
(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8624059
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 29306500
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55606435

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 134049380) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is ZRCDBGZHJMLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2OS/c19-17-7-6-16(24-17)13-21-9-11-22(12-10-21)18(23)8-3-14-1-4-15(20)5-2-14/h1-2,4-7H,3,8-13H2.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 411.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134049380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).