3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one

C15H20N4O3S — CID 829192

IUPAC3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESNN(CCC(=O)N1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H20N4O3S/c16-19(11-8-14(20)18-9-4-1-5-10-18)15-12-6-2-3-7-13(12)23(21,22)17-15/h2-3,6-7H,1,4-5,8-11,16H2
InChIKeyQSRZZQSYRJIACZ-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.71
Rot. Bonds3

About 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one

3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 829192) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID829192
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
SMILESNN(CCC(=O)N1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H20N4O3S/c16-19(11-8-14(20)18-9-4-1-5-10-18)15-12-6-2-3-7-13(12)23(21,22)17-15/h2-3,6-7H,1,4-5,8-11,16H2
InChIKeyQSRZZQSYRJIACZ-UHFFFAOYSA-N
XLogP0.71
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one (CID 829192) is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one is NN(CCC(=O)N1CCCCC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is QSRZZQSYRJIACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c16-19(11-8-14(20)18-9-4-1-5-10-18)15-12-6-2-3-7-13(12)23(21,22)17-15/h2-3,6-7H,1,4-5,8-11,16H2.
What are the key properties of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one?
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 336.42 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 829192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).