3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide

C16H15N3OS — CID 61037275

IUPAC3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
SMILESNc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15N3OS/c17-12-8-5-11(6-9-12)7-10-15(20)19-16-18-13-3-1-2-4-14(13)21-16/h1-6,8-9H,7,10,17H2,(H,18,19,20)
InChIKeyFXKMJBJACNXHFK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide

3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 61037275) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
PubChem CID61037275
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
SMILESNc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15N3OS/c17-12-8-5-11(6-9-12)7-10-15(20)19-16-18-13-3-1-2-4-14(13)21-16/h1-6,8-9H,7,10,17H2,(H,18,19,20)
InChIKeyFXKMJBJACNXHFK-UHFFFAOYSA-N
XLogP3.45
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide 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-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
N-(1,3-benzothiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46828199
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43064333
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 8571614
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide (CID 61037275) is 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide is Nc1ccc(CCC(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide?
The InChIKey is FXKMJBJACNXHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-12-8-5-11(6-9-12)7-10-15(20)19-16-18-13-3-1-2-4-14(13)21-16/h1-6,8-9H,7,10,17H2,(H,18,19,20).
What are the key properties of 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide?
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 297.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 61037275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).