1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine

C15H17BrN2S — CID 42951112

IUPAC1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine
SMILESBrc1ccc(-c2ccc(CN3CCNCC3)s2)cc1
InChIInChI=1S/C15H17BrN2S/c16-13-3-1-12(2-4-13)15-6-5-14(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2
InChIKeyXKPVNORDQKPEBW-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.58
Rot. Bonds3

About 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine

1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine (PubChem CID 42951112) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine
PubChem CID42951112
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine
SMILESBrc1ccc(-c2ccc(CN3CCNCC3)s2)cc1
InChIInChI=1S/C15H17BrN2S/c16-13-3-1-12(2-4-13)15-6-5-14(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2
InChIKeyXKPVNORDQKPEBW-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromobenzyl)-N-(2-thienylmethyl)amine
CID 834255
2,6-Dimethyl-4-(p-bromophenyl)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine hydrochloride
CID 20546707
2-Methyl-4-(p-bromophenyl)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine hydrochloride
CID 20546729
N-(3-bromobenzyl)-N-(2-thienylmethyl)amine
CID 834209
4-(4-bromophenyl)-6-methyl-2-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54587606
N-[[5-(4-bromo-2-chlorophenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
CID 145983810
N-[(6-bromo-1-benzothiophen-2-yl)methyl]-1-piperidin-4-ylmethanamine
CID 145984839
2-bromo-4-(4-bromophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 20546719
2,6-Dimethyl-3-bromo-4-(p-bromophenyl)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine hydrochloride
CID 20546728
1-[1-[2-(3,4-dibromophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168280931
4-(4-Bromophenyl)-2,4,6-trimethyl-5,7-dihydrothieno[2,3-c]pyridine
CID 44270321
4-(4-bromophenyl)-2-tert-butyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54582718

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine?
The IUPAC name of 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine (CID 42951112) is 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine.
What is the SMILES notation for 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine?
The canonical SMILES for 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine is Brc1ccc(-c2ccc(CN3CCNCC3)s2)cc1.
What is the InChIKey of 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine?
The InChIKey is XKPVNORDQKPEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c16-13-3-1-12(2-4-13)15-6-5-14(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2.
What are the key properties of 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine?
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine has a molecular weight of 337.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazine is sourced from PubChem (CID 42951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).