2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide

C16H22N4O3S — CID 120557109

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
SMILESCC1CNCCC1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O3S/c1-11-9-17-8-7-13(11)18-15(21)10-20(2)16-12-5-3-4-6-14(12)24(22,23)19-16/h3-6,11,13,17H,7-10H2,1-2H3,(H,18,21)
InChIKeyFJMBUKJSOGTJJL-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.18
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide (PubChem CID 120557109) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
PubChem CID120557109
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
SMILESCC1CNCCC1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O3S/c1-11-9-17-8-7-13(11)18-15(21)10-20(2)16-12-5-3-4-6-14(12)24(22,23)19-16/h3-6,11,13,17H,7-10H2,1-2H3,(H,18,21)
InChIKeyFJMBUKJSOGTJJL-UHFFFAOYSA-N
XLogP0.18
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide (CID 120557109) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide is CC1CNCCC1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide?
The InChIKey is FJMBUKJSOGTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11-9-17-8-7-13(11)18-15(21)10-20(2)16-12-5-3-4-6-14(12)24(22,23)19-16/h3-6,11,13,17H,7-10H2,1-2H3,(H,18,21).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide has a molecular weight of 350.44 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 120557109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).