butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate

C17H22N2O3S — CID 70131911

IUPACbutyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1cccc2scnc12
InChIInChI=1S/C17H22N2O3S/c1-3-5-9-22-17(21)13(4-2)19-15(20)10-12-7-6-8-14-16(12)18-11-23-14/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,19,20)
InChIKeyMLWQCJLVQMIGFB-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.08
Rot. Bonds8

About butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate

butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate (PubChem CID 70131911) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate
PubChem CID70131911
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namebutyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1cccc2scnc12
InChIInChI=1S/C17H22N2O3S/c1-3-5-9-22-17(21)13(4-2)19-15(20)10-12-7-6-8-14-16(12)18-11-23-14/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,19,20)
InChIKeyMLWQCJLVQMIGFB-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate 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

butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
CID 67636937
4-hexoxy-1,3-benzothiazole
CID 54068927
1,3-benzothiazol-4-ylmethanol
CID 84652179
methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
CID 117319556
4-(2-chloroethyl)-1,3-benzothiazole
CID 174440026
butyl 2-(2,6-diethylanilino)propanoate
CID 20574818
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
CID 61120290
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
N-(1,3-benzothiazol-5-yl)-3-butoxybenzamide
CID 18585520
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate?
The IUPAC name of butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate (CID 70131911) is butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate.
What is the SMILES notation for butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate?
The canonical SMILES for butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate is CCCCOC(=O)C(CC)NC(=O)Cc1cccc2scnc12.
What is the InChIKey of butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate?
The InChIKey is MLWQCJLVQMIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-5-9-22-17(21)13(4-2)19-15(20)10-12-7-6-8-14-16(12)18-11-23-14/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,19,20).
What are the key properties of butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate?
butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate has a molecular weight of 334.44 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate is sourced from PubChem (CID 70131911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).