N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide

C21H23N3O3S — CID 55832376

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCCOCCc3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(23-18)24-20(26)8-5-12-27-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUSRNDWHROOQKAC-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.23
Rot. Bonds9

About N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide (PubChem CID 55832376) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide
PubChem CID55832376
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCCOCCc3ccccc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(23-18)24-20(26)8-5-12-27-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyUSRNDWHROOQKAC-UHFFFAOYSA-N
XLogP4.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide 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-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 30371053
N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 24688222
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 24627839

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide (CID 55832376) is N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide is CC(=O)Nc1ccc2nc(NC(=O)CCCOCCc3ccccc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide?
The InChIKey is USRNDWHROOQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(23-18)24-20(26)8-5-12-27-13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide has a molecular weight of 397.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide is sourced from PubChem (CID 55832376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).