butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate

C21H22N4O3S — CID 90510030

IUPACbutyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2csc(Nc3cccc(C)n3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-4-12-28-20(27)15-8-10-16(11-9-15)23-19(26)17-13-29-21(24-17)25-18-7-5-6-14(2)22-18/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyXJPMQMSDTSCSHT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.80
Rot. Bonds8

About butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate

butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 90510030) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID90510030
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namebutyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2csc(Nc3cccc(C)n3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-4-12-28-20(27)15-8-10-16(11-9-15)23-19(26)17-13-29-21(24-17)25-18-7-5-6-14(2)22-18/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyXJPMQMSDTSCSHT-UHFFFAOYSA-N
XLogP4.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 90510028
N-(4-bromophenyl)-2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 90510013
ethyl 2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 52903989
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 90510075
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
N-(2,6-dimethylphenyl)-2-[(6-ethyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 54273764
propyl 4-[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 36744455
butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897208
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 90509929
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 90510030) is butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2csc(Nc3cccc(C)n3)n2)cc1.
What is the InChIKey of butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is XJPMQMSDTSCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-4-12-28-20(27)15-8-10-16(11-9-15)23-19(26)17-13-29-21(24-17)25-18-7-5-6-14(2)22-18/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate?
butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90510030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).