4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one

C22H25Cl2N3O3S — CID 11634402

IUPAC4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2(O)SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H25Cl2N3O3S/c1-25-8-10-26(11-9-25)19-5-3-2-4-16(19)20(28)22(30)21(29)27(12-13-31-22)15-6-7-17(23)18(24)14-15/h2-7,14,20,28,30H,8-13H2,1H3
InChIKeyJITKOOZXCMSHAC-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.25
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one

4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one (PubChem CID 11634402) has the molecular formula C22H25Cl2N3O3S and a molecular weight of 482.43 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
PubChem CID11634402
Molecular FormulaC22H25Cl2N3O3S
Molecular Weight482.43 g/mol
Exact Mass481.10
IUPAC Name4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2(O)SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H25Cl2N3O3S/c1-25-8-10-26(11-9-25)19-5-3-2-4-16(19)20(28)22(30)21(29)27(12-13-31-22)15-6-7-17(23)18(24)14-15/h2-7,14,20,28,30H,8-13H2,1H3
InChIKeyJITKOOZXCMSHAC-UHFFFAOYSA-N
XLogP3.25
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346498
4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 22346562
1-(3,4-dichlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyrrolidin-2-one
CID 22343601
4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346533
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939148
3,4-dichloro-N-[3-[2-(4-methylpiperazin-1-yl)phenyl]butan-2-yl]benzamide
CID 18425361
2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one
CID 70150398
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
1-[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-1,3-diazinane-2,4-dione
CID 170951885
1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
CID 68557873

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one (CID 11634402) is 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one is CN1CCN(c2ccccc2C(O)C2(O)SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The InChIKey is JITKOOZXCMSHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3S/c1-25-8-10-26(11-9-25)19-5-3-2-4-16(19)20(28)22(30)21(29)27(12-13-31-22)15-6-7-17(23)18(24)14-15/h2-7,14,20,28,30H,8-13H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one has a molecular weight of 482.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one is sourced from PubChem (CID 11634402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).