[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C21H18N4O3S — CID 46792677

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H18N4O3S/c1-14(19(26)24-17-10-6-5-9-16(17)11-22)28-20(27)18-13-29-21(25-18)23-12-15-7-3-2-4-8-15/h2-10,13-14H,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyWPWHRNMZJABEPM-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.81
Rot. Bonds7

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 46792677) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID46792677
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H18N4O3S/c1-14(19(26)24-17-10-6-5-9-16(17)11-22)28-20(27)18-13-29-21(25-18)23-12-15-7-3-2-4-8-15/h2-10,13-14H,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyWPWHRNMZJABEPM-UHFFFAOYSA-N
XLogP3.81
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957242
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857428
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857566
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55392939
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857596
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 124818055
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605270
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46458902
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 46792677) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is WPWHRNMZJABEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14(19(26)24-17-10-6-5-9-16(17)11-22)28-20(27)18-13-29-21(25-18)23-12-15-7-3-2-4-8-15/h2-10,13-14H,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46792677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).