5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride

C20H25ClN2OS — CID 119386727

IUPAC5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride
SMILESCC1(C)Cc2cc(C(=O)NC3CCNCC3)sc2-c2ccccc21.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-20(2)12-13-11-17(19(23)22-14-7-9-21-10-8-14)24-18(13)15-5-3-4-6-16(15)20;/h3-6,11,14,21H,7-10,12H2,1-2H3,(H,22,23);1H
InChIKeyIYGDXGAGBPEFJE-UHFFFAOYSA-N
MW376.95 g/mol
LogP4.15
Rot. Bonds2

About 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride

5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride (PubChem CID 119386727) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride
PubChem CID119386727
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride
SMILESCC1(C)Cc2cc(C(=O)NC3CCNCC3)sc2-c2ccccc21.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-20(2)12-13-11-17(19(23)22-14-7-9-21-10-8-14)24-18(13)15-5-3-4-6-16(15)20;/h3-6,11,14,21H,7-10,12H2,1-2H3,(H,22,23);1H
InChIKeyIYGDXGAGBPEFJE-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride?
The IUPAC name of 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride (CID 119386727) is 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride.
What is the SMILES notation for 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride?
The canonical SMILES for 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride is CC1(C)Cc2cc(C(=O)NC3CCNCC3)sc2-c2ccccc21.Cl.
What is the InChIKey of 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride?
The InChIKey is IYGDXGAGBPEFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH/c1-20(2)12-13-11-17(19(23)22-14-7-9-21-10-8-14)24-18(13)15-5-3-4-6-16(15)20;/h3-6,11,14,21H,7-10,12H2,1-2H3,(H,22,23);1H.
What are the key properties of 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride?
5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-piperidin-4-yl-4H-benzo[g][1]benzothiole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119386727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).