butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate

C23H25N3O3S — CID 121128218

IUPACbutyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CN(c3nc4ccc(C)cc4s3)C2)cc1
InChIInChI=1S/C23H25N3O3S/c1-3-4-11-29-22(28)16-6-8-18(9-7-16)24-21(27)17-13-26(14-17)23-25-19-10-5-15(2)12-20(19)30-23/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,27)
InChIKeyUEQOSKHVZMXHMP-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.64
Rot. Bonds7

About butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate

butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate (PubChem CID 121128218) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
PubChem CID121128218
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namebutyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CN(c3nc4ccc(C)cc4s3)C2)cc1
InChIInChI=1S/C23H25N3O3S/c1-3-4-11-29-22(28)16-6-8-18(9-7-16)24-21(27)17-13-26(14-17)23-25-19-10-5-15(2)12-20(19)30-23/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,27)
InChIKeyUEQOSKHVZMXHMP-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345
N-(3,4-dichlorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128234
N-(4-cyanophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128332
1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide
CID 121128178
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 90604239
N-(4-ethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604241
N-(3-methoxypropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128147
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 121128467
N-(4-butylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128713
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2,3,4-trifluorophenyl)azetidine-3-carboxamide
CID 121128280
N-(2,5-dimethylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604262
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-hydroxyphenyl)azetidine-3-carboxamide
CID 121128464

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate (CID 121128218) is butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CN(c3nc4ccc(C)cc4s3)C2)cc1.
What is the InChIKey of butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate?
The InChIKey is UEQOSKHVZMXHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-4-11-29-22(28)16-6-8-18(9-7-16)24-21(27)17-13-26(14-17)23-25-19-10-5-15(2)12-20(19)30-23/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,27).
What are the key properties of butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate?
butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 121128218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).