1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

C15H24Cl3N3OS — CID 119832768

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3OS.2ClH/c16-14-4-3-13(21-14)11-18-6-8-19(9-7-18)15(20)10-12-2-1-5-17-12;;/h3-4,12,17H,1-2,5-11H2;2*1H
InChIKeyLIHFJSIPNXYUEB-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 119832768) has the molecular formula C15H24Cl3N3OS and a molecular weight of 400.80 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID119832768
Molecular FormulaC15H24Cl3N3OS
Molecular Weight400.80 g/mol
Exact Mass399.07
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3OS.2ClH/c16-14-4-3-13(21-14)11-18-6-8-19(9-7-18)15(20)10-12-2-1-5-17-12;;/h3-4,12,17H,1-2,5-11H2;2*1H
InChIKeyLIHFJSIPNXYUEB-UHFFFAOYSA-N
XLogP3.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;trihydrochloride
CID 119903057
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813296
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119832696
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-morpholin-2-ylethanone
CID 119832752
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119857214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (CID 119832768) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is LIHFJSIPNXYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS.2ClH/c16-14-4-3-13(21-14)11-18-6-8-19(9-7-18)15(20)10-12-2-1-5-17-12;;/h3-4,12,17H,1-2,5-11H2;2*1H.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 400.80 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 119832768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).