1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine

C17H21ClN2S — CID 4015812

IUPAC1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCNCC2)cc1
InChIInChI=1S/C17H21ClN2S/c1-2-13-3-5-14(6-4-13)17(15-7-8-16(18)21-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3
InChIKeyJXSZRGNQKQXURR-UHFFFAOYSA-N
MW320.89 g/mol
LogP3.96
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine

1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine (PubChem CID 4015812) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
PubChem CID4015812
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCNCC2)cc1
InChIInChI=1S/C17H21ClN2S/c1-2-13-3-5-14(6-4-13)17(15-7-8-16(18)21-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3
InChIKeyJXSZRGNQKQXURR-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3812921
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[1-(5-chlorothiophen-2-yl)propyl]piperazine
CID 82294535
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 171178496

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine (CID 4015812) is 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine is CCc1ccc(C(c2ccc(Cl)s2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine?
The InChIKey is JXSZRGNQKQXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-2-13-3-5-14(6-4-13)17(15-7-8-16(18)21-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine?
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine has a molecular weight of 320.89 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine is sourced from PubChem (CID 4015812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).