butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate

C24H26N4O4S — CID 16897208

IUPACbutyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1
InChIInChI=1S/C24H26N4O4S/c1-4-5-13-32-22(30)17-9-11-18(12-10-17)26-21(29)20-16(3)25-24(33-20)28-23(31)27-19-8-6-7-15(2)14-19/h6-12,14H,4-5,13H2,1-3H3,(H,26,29)(H2,25,27,28,31)
InChIKeyJZGYDYRMTNXXPS-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.61
Rot. Bonds8

About butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate

butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 16897208) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID16897208
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Namebutyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1
InChIInChI=1S/C24H26N4O4S/c1-4-5-13-32-22(30)17-9-11-18(12-10-17)26-21(29)20-16(3)25-24(33-20)28-23(31)27-19-8-6-7-15(2)14-19/h6-12,14H,4-5,13H2,1-3H3,(H,26,29)(H2,25,27,28,31)
InChIKeyJZGYDYRMTNXXPS-UHFFFAOYSA-N
XLogP5.61
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897206
N-(4-butylphenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897189
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897194
pentyl 4-[(3-methylphenyl)carbamoyl]benzoate
CID 91735601
butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16944561
4-methyl-2-[(3-methylphenyl)carbamoylamino]-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897211
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
4-methyl-N-(2-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897183
methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897633
4-methyl-2-(methylamino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110386385
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate (CID 16897208) is butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1.
What is the InChIKey of butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is JZGYDYRMTNXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-4-5-13-32-22(30)17-9-11-18(12-10-17)26-21(29)20-16(3)25-24(33-20)28-23(31)27-19-8-6-7-15(2)14-19/h6-12,14H,4-5,13H2,1-3H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 466.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 16897208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).