(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride

C18H21ClN2O3S — CID 119381036

IUPAC(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1
InChIInChI=1S/C18H20N2O3S.ClH/c19-13-2-1-7-20(11-13)18(21)17-6-5-16(24-17)12-3-4-14-15(10-12)23-9-8-22-14;/h3-6,10,13H,1-2,7-9,11,19H2;1H
InChIKeyLUDJQWQTNKEPHX-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.17
Rot. Bonds2

About (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 119381036) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
PubChem CID119381036
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1
InChIInChI=1S/C18H20N2O3S.ClH/c19-13-2-1-7-20(11-13)18(21)17-6-5-16(24-17)12-3-4-14-15(10-12)23-9-8-22-14;/h3-6,10,13H,1-2,7-9,11,19H2;1H
InChIKeyLUDJQWQTNKEPHX-UHFFFAOYSA-N
XLogP3.17
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55508135
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone
CID 55806198
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55868006
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715827
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33004158

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride (CID 119381036) is (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride is Cl.NC1CCCN(C(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is LUDJQWQTNKEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.ClH/c19-13-2-1-7-20(11-13)18(21)17-6-5-16(24-17)12-3-4-14-15(10-12)23-9-8-22-14;/h3-6,10,13H,1-2,7-9,11,19H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 380.90 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119381036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).