1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one

C25H24ClN3OS — CID 3618760

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H24ClN3OS/c26-19-6-5-7-20(18-19)27-14-16-28(17-15-27)25(30)12-13-29-21-8-1-3-10-23(21)31-24-11-4-2-9-22(24)29/h1-11,18H,12-17H2
InChIKeyVDZRAMDENMVUGD-UHFFFAOYSA-N
MW450.01 g/mol
LogP5.68
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one (PubChem CID 3618760) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
PubChem CID3618760
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H24ClN3OS/c26-19-6-5-7-20(18-19)27-14-16-28(17-15-27)25(30)12-13-29-21-8-1-3-10-23(21)31-24-11-4-2-9-22(24)29/h1-11,18H,12-17H2
InChIKeyVDZRAMDENMVUGD-UHFFFAOYSA-N
XLogP5.68
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 20899558
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 5069296
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341136
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341138
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one (CID 3618760) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one is O=C(CCN1c2ccccc2Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one?
The InChIKey is VDZRAMDENMVUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c26-19-6-5-7-20(18-19)27-14-16-28(17-15-27)25(30)12-13-29-21-8-1-3-10-23(21)31-24-11-4-2-9-22(24)29/h1-11,18H,12-17H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one has a molecular weight of 450.01 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 3618760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).