1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride

C19H29ClN2O3S — CID 120816468

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCSc2ccc3c(c2)OCCCO3)CCC1N.Cl
InChIInChI=1S/C19H28N2O3S.ClH/c1-19(2)13-21(8-6-17(19)20)18(22)7-11-25-14-4-5-15-16(12-14)24-10-3-9-23-15;/h4-5,12,17H,3,6-11,13,20H2,1-2H3;1H
InChIKeyISQMOXUHAOAYRD-UHFFFAOYSA-N
MW400.97 g/mol
LogP3.34
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride (PubChem CID 120816468) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
PubChem CID120816468
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCSc2ccc3c(c2)OCCCO3)CCC1N.Cl
InChIInChI=1S/C19H28N2O3S.ClH/c1-19(2)13-21(8-6-17(19)20)18(22)7-11-25-14-4-5-15-16(12-14)24-10-3-9-23-15;/h4-5,12,17H,3,6-11,13,20H2,1-2H3;1H
InChIKeyISQMOXUHAOAYRD-UHFFFAOYSA-N
XLogP3.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
CID 120747756
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120819007
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 119436456
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175646399
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride (CID 120816468) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride is CC1(C)CN(C(=O)CCSc2ccc3c(c2)OCCCO3)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride?
The InChIKey is ISQMOXUHAOAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S.ClH/c1-19(2)13-21(8-6-17(19)20)18(22)7-11-25-14-4-5-15-16(12-14)24-10-3-9-23-15;/h4-5,12,17H,3,6-11,13,20H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride has a molecular weight of 400.97 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120816468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).