2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride

C25H35Cl2N3OS — CID 70468668

IUPAC2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1)N1CCSCC1
InChIInChI=1S/C25H33N3OS.2ClH/c29-25(28-16-18-30-19-17-28)20-23-8-6-22(7-9-23)10-11-26-12-14-27(15-13-26)21-24-4-2-1-3-5-24;;/h1-9H,10-21H2;2*1H
InChIKeyPBQMBNINQDFKAJ-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride

2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride (PubChem CID 70468668) has the molecular formula C25H35Cl2N3OS and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride
PubChem CID70468668
Molecular FormulaC25H35Cl2N3OS
Molecular Weight496.55 g/mol
Exact Mass495.19
IUPAC Name2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1)N1CCSCC1
InChIInChI=1S/C25H33N3OS.2ClH/c29-25(28-16-18-30-19-17-28)20-23-8-6-22(7-9-23)10-11-26-12-14-27(15-13-26)21-24-4-2-1-3-5-24;;/h1-9H,10-21H2;2*1H
InChIKeyPBQMBNINQDFKAJ-UHFFFAOYSA-N
XLogP4.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
1-methyl-5-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]pyridin-2-one
CID 53191729
1-(4-benzylpiperazin-1-yl)-2-(4-morpholin-4-ylphenyl)ethanone
CID 110411980
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride?
The IUPAC name of 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride (CID 70468668) is 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride?
The canonical SMILES for 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride is Cl.Cl.O=C(Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1)N1CCSCC1.
What is the InChIKey of 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride?
The InChIKey is PBQMBNINQDFKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS.2ClH/c29-25(28-16-18-30-19-17-28)20-23-8-6-22(7-9-23)10-11-26-12-14-27(15-13-26)21-24-4-2-1-3-5-24;;/h1-9H,10-21H2;2*1H.
What are the key properties of 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride?
2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride has a molecular weight of 496.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-benzylpiperazin-1-yl)ethyl]phenyl]-1-thiomorpholin-4-ylethanone;dihydrochloride is sourced from PubChem (CID 70468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).