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

C14H22ClN3O2S2 — CID 119264383

IUPAC2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCCC(N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl
InChIInChI=1S/C14H21N3O2S2.ClH/c1-14(2)6-9-11(10(18)7-14)21-13(16-9)17-12(19)8(15)4-5-20-3;/h8H,4-7,15H2,1-3H3,(H,16,17,19);1H
InChIKeyXBQJTVCUOHRZNJ-UHFFFAOYSA-N
MW363.94 g/mol
LogP2.74
Rot. Bonds5

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

2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119264383) has the molecular formula C14H22ClN3O2S2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119264383
Molecular FormulaC14H22ClN3O2S2
Molecular Weight363.94 g/mol
Exact Mass363.08
IUPAC Name2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCCC(N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl
InChIInChI=1S/C14H21N3O2S2.ClH/c1-14(2)6-9-11(10(18)7-14)21-13(16-9)17-12(19)8(15)4-5-20-3;/h8H,4-7,15H2,1-3H3,(H,16,17,19);1H
InChIKeyXBQJTVCUOHRZNJ-UHFFFAOYSA-N
XLogP2.74
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.94
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride (CID 119264383) is 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride is CSCCC(N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.Cl.
What is the InChIKey of 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is XBQJTVCUOHRZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2.ClH/c1-14(2)6-9-11(10(18)7-14)21-13(16-9)17-12(19)8(15)4-5-20-3;/h8H,4-7,15H2,1-3H3,(H,16,17,19);1H.
What are the key properties of 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride?
2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 363.94 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119264383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).