[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone

C24H23N3O2S — CID 982285

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
SMILESCOc1ccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C24H23N3O2S/c1-29-19-12-10-18(11-13-19)25-14-16-26(17-15-25)24(28)27-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3
InChIKeyJRLBVQXUJAROLI-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.24
Rot. Bonds2

About [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone

[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone (PubChem CID 982285) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
PubChem CID982285
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
SMILESCOc1ccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1
InChIInChI=1S/C24H23N3O2S/c1-29-19-12-10-18(11-13-19)25-14-16-26(17-15-25)24(28)27-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3
InChIKeyJRLBVQXUJAROLI-UHFFFAOYSA-N
XLogP5.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

phenothiazin-10-yl-(4-phenylpiperazin-1-yl)methanone
CID 1313122
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
[4-(2,5-dimethylphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 23102337
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
(4-ethylpiperazin-4-ium-1-yl)-phenothiazin-10-ylmethanone
CID 7368449
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone (CID 982285) is [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone is COc1ccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone?
The InChIKey is JRLBVQXUJAROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-29-19-12-10-18(11-13-19)25-14-16-26(17-15-25)24(28)27-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)27/h2-13H,14-17H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone has a molecular weight of 417.53 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone is sourced from PubChem (CID 982285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).