[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate

C25H24N2O3S — CID 4845373

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-11-13-19(14-12-17)26-25(29)18(2)30-24(28)15-16-27-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)27/h3-14,18H,15-16H2,1-2H3,(H,26,29)
InChIKeyNDARXNQIFZPRFA-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.56
Rot. Bonds6

About [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (PubChem CID 4845373) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
PubChem CID4845373
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-11-13-19(14-12-17)26-25(29)18(2)30-24(28)15-16-27-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)27/h3-14,18H,15-16H2,1-2H3,(H,26,29)
InChIKeyNDARXNQIFZPRFA-UHFFFAOYSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 42970448
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4843139
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 2102776
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
CID 2524191
1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
CID 4969584
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922231
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (CID 4845373) is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is Cc1ccc(NC(=O)C(C)OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is NDARXNQIFZPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-17-11-13-19(14-12-17)26-25(29)18(2)30-24(28)15-16-27-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)27/h3-14,18H,15-16H2,1-2H3,(H,26,29).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 432.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 4845373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).