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

C21H23N3O4S — CID 42970448

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-3-22-21(27)23-20(26)14(2)28-19(25)12-13-24-15-8-4-6-10-17(15)29-18-11-7-5-9-16(18)24/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,26,27)
InChIKeyVSQXHLOGMUCFLF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.46
Rot. Bonds6

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (PubChem CID 42970448) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
PubChem CID42970448
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H23N3O4S/c1-3-22-21(27)23-20(26)14(2)28-19(25)12-13-24-15-8-4-6-10-17(15)29-18-11-7-5-9-16(18)24/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,26,27)
InChIKeyVSQXHLOGMUCFLF-UHFFFAOYSA-N
XLogP3.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4843139
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-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
N-[(2R)-2-(ethylamino)propyl]-3-phenothiazin-10-ylpropanamide
CID 120655173
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
N-[2-(ethylamino)ethyl]-3-phenothiazin-10-ylpropanamide;hydrochloride
CID 119505196
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 2102776

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (CID 42970448) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is CCNC(=O)NC(=O)C(C)OC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is VSQXHLOGMUCFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-22-21(27)23-20(26)14(2)28-19(25)12-13-24-15-8-4-6-10-17(15)29-18-11-7-5-9-16(18)24/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,26,27).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 413.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 42970448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).