(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C16H19Cl2N3O3S — CID 119374811

IUPAC(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C16H17N3O3S.2ClH/c17-11-3-5-19(6-4-11)16(20)12-8-23-15(18-12)10-1-2-13-14(7-10)22-9-21-13;;/h1-2,7-8,11H,3-6,9,17H2;2*1H
InChIKeyGPYPHSSTXOFFRT-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.95
Rot. Bonds2

About (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119374811) has the molecular formula C16H19Cl2N3O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119374811
Molecular FormulaC16H19Cl2N3O3S
Molecular Weight404.32 g/mol
Exact Mass403.05
IUPAC Name(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C16H17N3O3S.2ClH/c17-11-3-5-19(6-4-11)16(20)12-8-23-15(18-12)10-1-2-13-14(7-10)22-9-21-13;;/h1-2,7-8,11H,3-6,9,17H2;2*1H
InChIKeyGPYPHSSTXOFFRT-UHFFFAOYSA-N
XLogP2.95
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
CID 127404795
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119374811) is (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.NC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is GPYPHSSTXOFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.2ClH/c17-11-3-5-19(6-4-11)16(20)12-8-23-15(18-12)10-1-2-13-14(7-10)22-9-21-13;;/h1-2,7-8,11H,3-6,9,17H2;2*1H.
What are the key properties of (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 404.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119374811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).