[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C23H19N3O3S — CID 23916330

IUPAC[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccncc1
InChIInChI=1S/C23H19N3O3S/c1-2-19(21(27)25-15-11-13-24-14-12-15)29-23(28)17-8-4-3-7-16(17)22-26-18-9-5-6-10-20(18)30-22/h3-14,19H,2H2,1H3,(H,24,25,27)
InChIKeyFBNDDOTUQJFXDC-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.93
Rot. Bonds6

About [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23916330) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID23916330
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccncc1
InChIInChI=1S/C23H19N3O3S/c1-2-19(21(27)25-15-11-13-24-14-12-15)29-23(28)17-8-4-3-7-16(17)22-26-18-9-5-6-10-20(18)30-22/h3-14,19H,2H2,1H3,(H,24,25,27)
InChIKeyFBNDDOTUQJFXDC-UHFFFAOYSA-N
XLogP4.93
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944162
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
CID 23774105
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23888179
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23860525
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23916330) is [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccncc1.
What is the InChIKey of [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is FBNDDOTUQJFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-2-19(21(27)25-15-11-13-24-14-12-15)29-23(28)17-8-4-3-7-16(17)22-26-18-9-5-6-10-20(18)30-22/h3-14,19H,2H2,1H3,(H,24,25,27).
What are the key properties of [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?
[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 417.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23916330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).