2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate

C14H21BrN2O2S — CID 55361410

IUPAC2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-11(2)10-19-14(18)17-7-5-16(6-8-17)9-12-3-4-13(15)20-12/h3-4,11H,5-10H2,1-2H3
InChIKeyKZAVBGSPUVZKCS-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.42
Rot. Bonds4

About 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate

2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 55361410) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
PubChem CID55361410
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-11(2)10-19-14(18)17-7-5-16(6-8-17)9-12-3-4-13(15)20-12/h3-4,11H,5-10H2,1-2H3
InChIKeyKZAVBGSPUVZKCS-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133
N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100137
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 9100176

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate (CID 55361410) is 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is KZAVBGSPUVZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-11(2)10-19-14(18)17-7-5-16(6-8-17)9-12-3-4-13(15)20-12/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate?
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 361.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 55361410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).