N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

C15H21ClN2OS — CID 119389870

IUPACN-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)C1SCCc2ccccc21
InChIInChI=1S/C15H20N2OS.ClH/c18-15(17-12-5-8-16-9-6-12)14-13-4-2-1-3-11(13)7-10-19-14;/h1-4,12,14,16H,5-10H2,(H,17,18);1H
InChIKeyPNKZCVFNIJXAOV-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.31
Rot. Bonds2

About N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119389870) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119389870
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)C1SCCc2ccccc21
InChIInChI=1S/C15H20N2OS.ClH/c18-15(17-12-5-8-16-9-6-12)14-13-4-2-1-3-11(13)7-10-19-14;/h1-4,12,14,16H,5-10H2,(H,17,18);1H
InChIKeyPNKZCVFNIJXAOV-UHFFFAOYSA-N
XLogP2.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 120557222
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
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
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-piperidin-4-yl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126391
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658

Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119389870) is N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is Cl.O=C(NC1CCNCC1)C1SCCc2ccccc21.
What is the InChIKey of N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is PNKZCVFNIJXAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.ClH/c18-15(17-12-5-8-16-9-6-12)14-13-4-2-1-3-11(13)7-10-19-14;/h1-4,12,14,16H,5-10H2,(H,17,18);1H.
What are the key properties of N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 312.87 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119389870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).