[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

C22H19N3O4S — CID 23944152

IUPAC[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C22H19N3O4S/c1-3-18(29-21(27)15-8-9-16-19(10-15)28-12-23-16)20(26)25-22-24-17(11-30-22)14-6-4-13(2)5-7-14/h4-12,18H,3H2,1-2H3,(H,24,25,26)
InChIKeyYALYYILUWAWAFW-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.83
Rot. Bonds6

About [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23944152) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23944152
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C22H19N3O4S/c1-3-18(29-21(27)15-8-9-16-19(10-15)28-12-23-16)20(26)25-22-24-17(11-30-22)14-6-4-13(2)5-7-14/h4-12,18H,3H2,1-2H3,(H,24,25,26)
InChIKeyYALYYILUWAWAFW-UHFFFAOYSA-N
XLogP4.83
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23972068
[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23744947
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23972149
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23774273
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831968
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23944152) is [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is CCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is YALYYILUWAWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-18(29-21(27)15-8-9-16-19(10-15)28-12-23-16)20(26)25-22-24-17(11-30-22)14-6-4-13(2)5-7-14/h4-12,18H,3H2,1-2H3,(H,24,25,26).
What are the key properties of [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23944152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).