2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone

C12H17BrClN3OS — CID 102841504

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H17BrClN3OS/c1-16(7-9-6-10(13)12(14)19-9)8-11(18)17-4-2-15-3-5-17/h6,15H,2-5,7-8H2,1H3
InChIKeyUJECDUASDUZBDX-UHFFFAOYSA-N
MW366.71 g/mol
LogP2.03
Rot. Bonds4

About 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 102841504) has the molecular formula C12H17BrClN3OS and a molecular weight of 366.71 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID102841504
Molecular FormulaC12H17BrClN3OS
Molecular Weight366.71 g/mol
Exact Mass365.00
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H17BrClN3OS/c1-16(7-9-6-10(13)12(14)19-9)8-11(18)17-4-2-15-3-5-17/h6,15H,2-5,7-8H2,1H3
InChIKeyUJECDUASDUZBDX-UHFFFAOYSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
CID 102844923
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017271
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915001
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 102841504) is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is UJECDUASDUZBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3OS/c1-16(7-9-6-10(13)12(14)19-9)8-11(18)17-4-2-15-3-5-17/h6,15H,2-5,7-8H2,1H3.
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 366.71 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 102841504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).