3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide

C19H21N3OS — CID 120613503

IUPAC3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide
SMILESCC(Cc1nc2ccccc2s1)NC(=O)CCc1ccccc1N
InChIInChI=1S/C19H21N3OS/c1-13(12-19-22-16-8-4-5-9-17(16)24-19)21-18(23)11-10-14-6-2-3-7-15(14)20/h2-9,13H,10-12,20H2,1H3,(H,21,23)
InChIKeyJLGWDPGITIYQRB-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.56
Rot. Bonds6

About 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide

3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide (PubChem CID 120613503) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide
PubChem CID120613503
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide
SMILESCC(Cc1nc2ccccc2s1)NC(=O)CCc1ccccc1N
InChIInChI=1S/C19H21N3OS/c1-13(12-19-22-16-8-4-5-9-17(16)24-19)21-18(23)11-10-14-6-2-3-7-15(14)20/h2-9,13H,10-12,20H2,1H3,(H,21,23)
InChIKeyJLGWDPGITIYQRB-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-amino-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-3-phenylpropanamide
CID 119954224
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119900503
3-(2-aminophenyl)-N-[1-(2-fluorophenyl)propan-2-yl]propanamide;hydrochloride
CID 120609030
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
2-amino-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpentanamide;hydrochloride
CID 119756789
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]acetamide;dihydrochloride
CID 119900501
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide (CID 120613503) is 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide is CC(Cc1nc2ccccc2s1)NC(=O)CCc1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide?
The InChIKey is JLGWDPGITIYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13(12-19-22-16-8-4-5-9-17(16)24-19)21-18(23)11-10-14-6-2-3-7-15(14)20/h2-9,13H,10-12,20H2,1H3,(H,21,23).
What are the key properties of 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide?
3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide has a molecular weight of 339.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]propanamide is sourced from PubChem (CID 120613503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).