N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

C16H23ClN2OS — CID 119464012

IUPACN-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)C1SCCc2ccccc21
InChIInChI=1S/C16H22N2OS.ClH/c19-16(18-11-12-4-3-8-17-10-12)15-14-6-2-1-5-13(14)7-9-20-15;/h1-2,5-6,12,15,17H,3-4,7-11H2,(H,18,19);1H
InChIKeyOJPIRSMIGIVCOT-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.55
Rot. Bonds3

About N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119464012) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119464012
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCNC1)C1SCCc2ccccc21
InChIInChI=1S/C16H22N2OS.ClH/c19-16(18-11-12-4-3-8-17-10-12)15-14-6-2-1-5-13(14)7-9-20-15;/h1-2,5-6,12,15,17H,3-4,7-11H2,(H,18,19);1H
InChIKeyOJPIRSMIGIVCOT-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213389
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-(2-piperidin-3-ylethyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119557713
N-(piperidin-3-ylmethyl)cyclohexanecarboxamide;hydrochloride
CID 119260134

Frequently Asked Questions

What is the IUPAC name of N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119464012) is N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is Cl.O=C(NCC1CCCNC1)C1SCCc2ccccc21.
What is the InChIKey of N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is OJPIRSMIGIVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c19-16(18-11-12-4-3-8-17-10-12)15-14-6-2-1-5-13(14)7-9-20-15;/h1-2,5-6,12,15,17H,3-4,7-11H2,(H,18,19);1H.
What are the key properties of N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119464012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).