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

C21H21N3O3S — CID 7957242

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2csc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-8-10-17(11-9-14)23-19(25)15(2)27-20(26)18-13-28-21(24-18)22-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyZZADGOBYOQONHI-OAHLLOKOSA-N
MW395.48 g/mol
LogP4.25
Rot. Bonds7

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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7957242) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID7957242
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2csc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-8-10-17(11-9-14)23-19(25)15(2)27-20(26)18-13-28-21(24-18)22-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyZZADGOBYOQONHI-OAHLLOKOSA-N
XLogP4.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[2-(4-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957336
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46792677
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857596
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 124818055
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605269
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477255
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310461
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347
(1-anilino-1-oxopropan-2-yl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402825
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605545

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 7957242) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2csc(NCc3ccccc3)n2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZZADGOBYOQONHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-8-10-17(11-9-14)23-19(25)15(2)27-20(26)18-13-28-21(24-18)22-12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).