3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride

C17H25ClN2O3S — CID 119388063

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)NC1CCNCC1
InChIInChI=1S/C17H24N2O3S.ClH/c20-17(19-13-4-7-18-8-5-13)6-11-23-14-2-3-15-16(12-14)22-10-1-9-21-15;/h2-3,12-13,18H,1,4-11H2,(H,19,20);1H
InChIKeyNKPLODQOLHSKJG-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.62
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride (PubChem CID 119388063) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
PubChem CID119388063
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)NC1CCNCC1
InChIInChI=1S/C17H24N2O3S.ClH/c20-17(19-13-4-7-18-8-5-13)6-11-23-14-2-3-15-16(12-14)22-10-1-9-21-15;/h2-3,12-13,18H,1,4-11H2,(H,19,20);1H
InChIKeyNKPLODQOLHSKJG-UHFFFAOYSA-N
XLogP2.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
3-(3,4-dimethylphenyl)sulfanyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389031
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 154889185
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119615217
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(4-fluorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119453174

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride (CID 119388063) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride is Cl.O=C(CCSc1ccc2c(c1)OCCCO2)NC1CCNCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The InChIKey is NKPLODQOLHSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.ClH/c20-17(19-13-4-7-18-8-5-13)6-11-23-14-2-3-15-16(12-14)22-10-1-9-21-15;/h2-3,12-13,18H,1,4-11H2,(H,19,20);1H.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride is sourced from PubChem (CID 119388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).