1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

C19H22BrN3O2S — CID 46433275

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(C)s1
InChIInChI=1S/C19H22BrN3O2S/c1-13-11-16(14(2)26-13)17(24)4-6-19(25)23-9-7-22(8-10-23)18-5-3-15(20)12-21-18/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyREOUMWJAZVYZFW-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.83
Rot. Bonds5

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (PubChem CID 46433275) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
PubChem CID46433275
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(C)s1
InChIInChI=1S/C19H22BrN3O2S/c1-13-11-16(14(2)26-13)17(24)4-6-19(25)23-9-7-22(8-10-23)18-5-3-15(20)12-21-18/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyREOUMWJAZVYZFW-UHFFFAOYSA-N
XLogP3.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (CID 46433275) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(C)s1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The InChIKey is REOUMWJAZVYZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-13-11-16(14(2)26-13)17(24)4-6-19(25)23-9-7-22(8-10-23)18-5-3-15(20)12-21-18/h3,5,11-12H,4,6-10H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione has a molecular weight of 436.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 46433275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).