N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride

C16H25ClN4O3S — CID 119586031

IUPACN-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C16H24N4O3S.ClH/c1-11(2)8-12(9-17)18-15(21)10-20(3)16-13-6-4-5-7-14(13)24(22,23)19-16;/h4-7,11-12H,8-10,17H2,1-3H3,(H,18,21);1H
InChIKeySBTQFOSNVIZIOH-UHFFFAOYSA-N
MW388.92 g/mol
LogP0.98
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride (PubChem CID 119586031) has the molecular formula C16H25ClN4O3S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
PubChem CID119586031
Molecular FormulaC16H25ClN4O3S
Molecular Weight388.92 g/mol
Exact Mass388.13
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C16H24N4O3S.ClH/c1-11(2)8-12(9-17)18-15(21)10-20(3)16-13-6-4-5-7-14(13)24(22,23)19-16;/h4-7,11-12H,8-10,17H2,1-3H3,(H,18,21);1H
InChIKeySBTQFOSNVIZIOH-UHFFFAOYSA-N
XLogP0.98
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride (CID 119586031) is N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride is CC(C)CC(CN)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
The InChIKey is SBTQFOSNVIZIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S.ClH/c1-11(2)8-12(9-17)18-15(21)10-20(3)16-13-6-4-5-7-14(13)24(22,23)19-16;/h4-7,11-12H,8-10,17H2,1-3H3,(H,18,21);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride is sourced from PubChem (CID 119586031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).