1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride

C23H31Cl2N3OS — CID 119940612

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H29N3OS.2ClH/c27-22(17-21-18-28-16-11-24-21)25-12-14-26(15-13-25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,21,23-24H,11-18H2;2*1H
InChIKeyYEOHUCOBFJBMNP-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.86
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride

1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119940612) has the molecular formula C23H31Cl2N3OS and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119940612
Molecular FormulaC23H31Cl2N3OS
Molecular Weight468.49 g/mol
Exact Mass467.16
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H29N3OS.2ClH/c27-22(17-21-18-28-16-11-24-21)25-12-14-26(15-13-25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,21,23-24H,11-18H2;2*1H
InChIKeyYEOHUCOBFJBMNP-UHFFFAOYSA-N
XLogP3.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;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-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119941992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934886
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936677
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936273
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66421450

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119940612) is 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is YEOHUCOBFJBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS.2ClH/c27-22(17-21-18-28-16-11-24-21)25-12-14-26(15-13-25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,21,23-24H,11-18H2;2*1H.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 468.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119940612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).