3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

C18H22ClN3O2S — CID 120607950

IUPAC3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCc3ccccc3N)nc2C1.Cl
InChIInChI=1S/C18H21N3O2S.ClH/c1-18(2)9-13-16(14(22)10-18)24-17(20-13)21-15(23)8-7-11-5-3-4-6-12(11)19;/h3-6H,7-10,19H2,1-2H3,(H,20,21,23);1H
InChIKeyYTKGGLAWGPVPGX-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.87
Rot. Bonds4

About 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (PubChem CID 120607950) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
PubChem CID120607950
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCc3ccccc3N)nc2C1.Cl
InChIInChI=1S/C18H21N3O2S.ClH/c1-18(2)9-13-16(14(22)10-18)24-17(20-13)21-15(23)8-7-11-5-3-4-6-12(11)19;/h3-6H,7-10,19H2,1-2H3,(H,20,21,23);1H
InChIKeyYTKGGLAWGPVPGX-UHFFFAOYSA-N
XLogP3.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
3-(benzimidazol-1-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 60573642
3-(2-aminophenyl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide;hydrochloride
CID 120610398
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254572
(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 119264371
4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 60511619
5-(aminomethyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 75495923
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 41107534
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145751
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2-phenoxyethoxy)acetamide
CID 55785941
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 855742

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride (CID 120607950) is 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is CC1(C)CC(=O)c2sc(NC(=O)CCc3ccccc3N)nc2C1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
The InChIKey is YTKGGLAWGPVPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.ClH/c1-18(2)9-13-16(14(22)10-18)24-17(20-13)21-15(23)8-7-11-5-3-4-6-12(11)19;/h3-6H,7-10,19H2,1-2H3,(H,20,21,23);1H.
What are the key properties of 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride has a molecular weight of 379.91 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 120607950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).