1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride

C22H29Cl3N2OS — CID 171283412

IUPAC1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Sc2ccccc2[C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C22H27ClN2OS.2ClH/c23-18-5-7-19(8-6-18)27-21-4-2-1-3-20(21)22(17-9-15-26-16-10-17)25-13-11-24-12-14-25;;/h1-8,17,22,24H,9-16H2;2*1H/t22-;;/m0../s1
InChIKeyLCAJJPJTTLQHCP-IKXQUJFKSA-N
MW475.91 g/mol
LogP5.71
Rot. Bonds5

About 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171283412) has the molecular formula C22H29Cl3N2OS and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171283412
Molecular FormulaC22H29Cl3N2OS
Molecular Weight475.91 g/mol
Exact Mass474.11
IUPAC Name1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Sc2ccccc2[C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C22H27ClN2OS.2ClH/c23-18-5-7-19(8-6-18)27-21-4-2-1-3-20(21)22(17-9-15-26-16-10-17)25-13-11-24-12-14-25;;/h1-8,17,22,24H,9-16H2;2*1H/t22-;;/m0../s1
InChIKeyLCAJJPJTTLQHCP-IKXQUJFKSA-N
XLogP5.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2-fluoroethyl]piperazine
CID 171182175
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
CID 171296041
1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171283416
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171296036
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171167494

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171283412) is 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.Clc1ccc(Sc2ccccc2[C@H](C2CCOCC2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is LCAJJPJTTLQHCP-IKXQUJFKSA-N. The full InChI is InChI=1S/C22H27ClN2OS.2ClH/c23-18-5-7-19(8-6-18)27-21-4-2-1-3-20(21)22(17-9-15-26-16-10-17)25-13-11-24-12-14-25;;/h1-8,17,22,24H,9-16H2;2*1H/t22-;;/m0../s1.
What are the key properties of 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 475.91 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).