4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one

C13H20BrN3OS — CID 63594551

IUPAC4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
SMILESCCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C
InChIInChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyDEVZWDMXGASBMN-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.11
Rot. Bonds4

About 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one

4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one (PubChem CID 63594551) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
PubChem CID63594551
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
SMILESCCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C
InChIInChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyDEVZWDMXGASBMN-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one (CID 63594551) is 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one is CCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C.
What is the InChIKey of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The InChIKey is DEVZWDMXGASBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one has a molecular weight of 346.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63594551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).