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

C16H19BrN2O2S — CID 78788998

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H19BrN2O2S/c17-15-5-4-14(22-15)12-18-7-9-19(10-8-18)16(20)6-3-13-2-1-11-21-13/h1-2,4-5,11H,3,6-10,12H2
InChIKeyWLXDLOMJZVUTFB-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.38
Rot. Bonds5

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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 78788998) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID78788998
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H19BrN2O2S/c17-15-5-4-14(22-15)12-18-7-9-19(10-8-18)16(20)6-3-13-2-1-11-21-13/h1-2,4-5,11H,3,6-10,12H2
InChIKeyWLXDLOMJZVUTFB-UHFFFAOYSA-N
XLogP3.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one with MolForge

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Related Compounds

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-(4-fluorophenyl)propan-1-one
CID 134049380
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 154738961
1-[4-(furan-2-ylmethyl)piperazin-1-yl]nonane-1,8-dione
CID 75394752
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
2-[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77012011
1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 10693347
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one (CID 78788998) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is WLXDLOMJZVUTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c17-15-5-4-14(22-15)12-18-7-9-19(10-8-18)16(20)6-3-13-2-1-11-21-13/h1-2,4-5,11H,3,6-10,12H2.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 383.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 78788998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).