[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

C25H25N5O3S2 — CID 23831968

IUPAC[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
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C25H25N5O3S2/c1-5-21(22(31)27-24-26-20(14-35-24)17-8-6-15(2)7-9-17)33-23(32)18-10-12-19(13-11-18)30-16(3)28-29-25(30)34-4/h6-14,21H,5H2,1-4H3,(H,26,27,31)
InChIKeyBQMBOIAIFGCBRS-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.30
Rot. Bonds8

About [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

[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 (PubChem CID 23831968) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23831968
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Name[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
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C25H25N5O3S2/c1-5-21(22(31)27-24-26-20(14-35-24)17-8-6-15(2)7-9-17)33-23(32)18-10-12-19(13-11-18)30-16(3)28-29-25(30)34-4/h6-14,21H,5H2,1-4H3,(H,26,27,31)
InChIKeyBQMBOIAIFGCBRS-UHFFFAOYSA-N
XLogP5.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831438
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25043783
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23999964
[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
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46305592

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)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] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is BQMBOIAIFGCBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-5-21(22(31)27-24-26-20(14-35-24)17-8-6-15(2)7-9-17)33-23(32)18-10-12-19(13-11-18)30-16(3)28-29-25(30)34-4/h6-14,21H,5H2,1-4H3,(H,26,27,31).
What are the key properties of [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?
[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 has a molecular weight of 507.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23831968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).