4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one

C21H23Cl2N3OS — CID 45483458

IUPAC4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one
SMILESO=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3OS/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25/h1-6,14,20,24H,7-13H2
InChIKeyLCJMOOYZLAZDBK-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.09
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one

4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one (PubChem CID 45483458) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one
PubChem CID45483458
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Name4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one
SMILESO=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3OS/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25/h1-6,14,20,24H,7-13H2
InChIKeyLCJMOOYZLAZDBK-UHFFFAOYSA-N
XLogP4.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one (CID 45483458) is 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one is O=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one?
The InChIKey is LCJMOOYZLAZDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25/h1-6,14,20,24H,7-13H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one?
4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one has a molecular weight of 436.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methyl]thiomorpholin-3-one is sourced from PubChem (CID 45483458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).