N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

C18H28ClN3O4S — CID 119599882

About N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride

N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 119599882) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
• PubChem CID: 119599882
• Molecular Formula: C18H28ClN3O4S
• Molecular Weight: 417.96 g/mol
• Exact Mass: 417.15
• IUPAC Name: N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
• SMILES: CC(C)CC(C)(CN)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.Cl
• InChI: InChI=1S/C18H27N3O4S.ClH/c1-11(2)9-18(5,10-19)20-16(22)13-6-7-14-15(8-13)26(24,25)21(12(3)4)17(14)23;/h6-8,11-12H,9-10,19H2,1-5H3,(H,20,22);1H
• InChIKey: PSAILKKQXMDHCY-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.96
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?

The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride (CID 119599882) is N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride.

What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?

The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.Cl.

What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?

The InChIKey is PSAILKKQXMDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c1-11(2)9-18(5,10-19)20-16(22)13-6-7-14-15(8-13)26(24,25)21(12(3)4)17(14)23;/h6-8,11-12H,9-10,19H2,1-5H3,(H,20,22);1H.

What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride?

N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 119599882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).