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

C18H20Br2N2OS — CID 112838759

IUPAC3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H20Br2N2OS/c19-16-4-2-1-3-14(16)5-8-18(23)22-11-9-21(10-12-22)13-15-6-7-17(20)24-15/h1-4,6-7H,5,8-13H2
InChIKeyPNOIYQWZRXCGKM-UHFFFAOYSA-N
MW472.25 g/mol
LogP4.55
Rot. Bonds5

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

3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 112838759) has the molecular formula C18H20Br2N2OS and a molecular weight of 472.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID112838759
Molecular FormulaC18H20Br2N2OS
Molecular Weight472.25 g/mol
Exact Mass469.97
IUPAC Name3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H20Br2N2OS/c19-16-4-2-1-3-14(16)5-8-18(23)22-11-9-21(10-12-22)13-15-6-7-17(20)24-15/h1-4,6-7H,5,8-13H2
InChIKeyPNOIYQWZRXCGKM-UHFFFAOYSA-N
XLogP4.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.25
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78788998
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CID 134049380
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
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CID 120703333
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
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CID 119832814
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55606435
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 17426212
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 112838759) is 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1Br)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is PNOIYQWZRXCGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N2OS/c19-16-4-2-1-3-14(16)5-8-18(23)22-11-9-21(10-12-22)13-15-6-7-17(20)24-15/h1-4,6-7H,5,8-13H2.
What are the key properties of 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 472.25 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112838759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).