butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate

C23H27N3O3S — CID 90606035

IUPACbutyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-6-13-29-22(28)17-9-11-18(12-10-17)24-19(27)14-26(4)23-25-20-15(2)7-8-16(3)21(20)30-23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)
InChIKeyAEOBCPSJURORSW-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.94
Rot. Bonds8

About butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate

butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate (PubChem CID 90606035) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate
PubChem CID90606035
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Namebutyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-6-13-29-22(28)17-9-11-18(12-10-17)24-19(27)14-26(4)23-25-20-15(2)7-8-16(3)21(20)30-23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)
InChIKeyAEOBCPSJURORSW-UHFFFAOYSA-N
XLogP4.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]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

N-(3,4-difluorophenyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90606048
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30276378
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate (CID 90606035) is butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate?
The InChIKey is AEOBCPSJURORSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-6-13-29-22(28)17-9-11-18(12-10-17)24-19(27)14-26(4)23-25-20-15(2)7-8-16(3)21(20)30-23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27).
What are the key properties of butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate?
butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate has a molecular weight of 425.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 90606035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).