2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride

C16H26ClN3OS — CID 57390621

IUPAC2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride
SMILESCC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIInChI=1S/C16H25N3OS.ClH/c1-16(2)7-4-9-19(11-16)10-8-17-15-18-12-5-3-6-13(20)14(12)21-15;/h3-11H2,1-2H3,(H,17,18);1H
InChIKeyVTYGVPHWBJKBTR-UHFFFAOYSA-N
MW343.92 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride

2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride (PubChem CID 57390621) has the molecular formula C16H26ClN3OS and a molecular weight of 343.92 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride
PubChem CID57390621
Molecular FormulaC16H26ClN3OS
Molecular Weight343.92 g/mol
Exact Mass343.15
IUPAC Name2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride
SMILESCC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIInChI=1S/C16H25N3OS.ClH/c1-16(2)7-4-9-19(11-16)10-8-17-15-18-12-5-3-6-13(20)14(12)21-15;/h3-11H2,1-2H3,(H,17,18);1H
InChIKeyVTYGVPHWBJKBTR-UHFFFAOYSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride?
The IUPAC name of 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride (CID 57390621) is 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride.
What is the SMILES notation for 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride?
The canonical SMILES for 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride is CC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl.
What is the InChIKey of 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride?
The InChIKey is VTYGVPHWBJKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.ClH/c1-16(2)7-4-9-19(11-16)10-8-17-15-18-12-5-3-6-13(20)14(12)21-15;/h3-11H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride?
2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride has a molecular weight of 343.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylpiperidin-1-yl)ethylamino]-5,6-dihydro-4H-1,3-benzothiazol-7-one;hydrochloride is sourced from PubChem (CID 57390621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).