N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

C16H23ClN2OS — CID 120557222

IUPACN-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC1CNCCC1NC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-11-10-17-8-6-14(11)18-16(19)15-13-5-3-2-4-12(13)7-9-20-15;/h2-5,11,14-15,17H,6-10H2,1H3,(H,18,19);1H
InChIKeyFIKAOGCDQIRTHG-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.55
Rot. Bonds2

About N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 120557222) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID120557222
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC1CNCCC1NC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-11-10-17-8-6-14(11)18-16(19)15-13-5-3-2-4-12(13)7-9-20-15;/h2-5,11,14-15,17H,6-10H2,1H3,(H,18,19);1H
InChIKeyFIKAOGCDQIRTHG-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-(3-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120553307
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-(3-methylpiperidin-4-yl)-2-phenylacetamide;hydrochloride
CID 120553778
N-(3-methylpiperidin-4-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 79886091
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 120557222) is N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is CC1CNCCC1NC(=O)C1SCCc2ccccc21.Cl.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is FIKAOGCDQIRTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c1-11-10-17-8-6-14(11)18-16(19)15-13-5-3-2-4-12(13)7-9-20-15;/h2-5,11,14-15,17H,6-10H2,1H3,(H,18,19);1H.
What are the key properties of N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 120557222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).