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

C23H26N2O3S — CID 4843139

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCC(OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)NC1CCCC1
InChIInChI=1S/C23H26N2O3S/c1-16(23(27)24-17-8-2-3-9-17)28-22(26)14-15-25-18-10-4-6-12-20(18)29-21-13-7-5-11-19(21)25/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,27)
InChIKeySGKXUAHPKRNCPE-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.67
Rot. Bonds6

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

[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (PubChem CID 4843139) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
PubChem CID4843139
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
SMILESCC(OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)NC1CCCC1
InChIInChI=1S/C23H26N2O3S/c1-16(23(27)24-17-8-2-3-9-17)28-22(26)14-15-25-18-10-4-6-12-20(18)29-21-13-7-5-11-19(21)25/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,27)
InChIKeySGKXUAHPKRNCPE-UHFFFAOYSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.67
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-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 42970448
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
CID 2524191
1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
CID 4969584
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384132
[(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-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (CID 4843139) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is CC(OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
The InChIKey is SGKXUAHPKRNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-16(23(27)24-17-8-2-3-9-17)28-22(26)14-15-25-18-10-4-6-12-20(18)29-21-13-7-5-11-19(21)25/h4-7,10-13,16-17H,2-3,8-9,14-15H2,1H3,(H,24,27).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 410.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 4843139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).