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

C23H27Cl2N3O2S — CID 22346533

IUPAC4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2SCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H27Cl2N3O2S/c1-26-8-10-27(11-9-26)20-5-3-2-4-17(20)21(29)22-23(30)28(12-13-31-22)15-16-6-7-18(24)19(25)14-16/h2-7,14,21-22,29H,8-13,15H2,1H3
InChIKeyFBFRAPAZINEVES-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.92
Rot. Bonds5

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

4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one (PubChem CID 22346533) has the molecular formula C23H27Cl2N3O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
PubChem CID22346533
Molecular FormulaC23H27Cl2N3O2S
Molecular Weight480.46 g/mol
Exact Mass479.12
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2SCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H27Cl2N3O2S/c1-26-8-10-27(11-9-26)20-5-3-2-4-17(20)21(29)22-23(30)28(12-13-31-22)15-16-6-7-18(24)19(25)14-16/h2-7,14,21-22,29H,8-13,15H2,1H3
InChIKeyFBFRAPAZINEVES-UHFFFAOYSA-N
XLogP3.92
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 11634402
(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
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
5-(3,4-dichlorophenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 2237354
(S)-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 92567353
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one (CID 22346533) is 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one is CN1CCN(c2ccccc2C(O)C2SCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
The InChIKey is FBFRAPAZINEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2S/c1-26-8-10-27(11-9-26)20-5-3-2-4-17(20)21(29)22-23(30)28(12-13-31-22)15-16-6-7-18(24)19(25)14-16/h2-7,14,21-22,29H,8-13,15H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one?
4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one has a molecular weight of 480.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one is sourced from PubChem (CID 22346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).