2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone

C20H25N3O3S — CID 119647798

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
SMILESCCNCC1CCN(C(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C20H25N3O3S/c1-2-21-11-14-5-7-23(8-6-14)19(24)10-16-12-27-20(22-16)15-3-4-17-18(9-15)26-13-25-17/h3-4,9,12,14,21H,2,5-8,10-11,13H2,1H3
InChIKeyVHSHPIMTIFILPD-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.93
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 119647798) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
PubChem CID119647798
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
SMILESCCNCC1CCN(C(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C20H25N3O3S/c1-2-21-11-14-5-7-23(8-6-14)19(24)10-16-12-27-20(22-16)15-3-4-17-18(9-15)26-13-25-17/h3-4,9,12,14,21H,2,5-8,10-11,13H2,1H3
InChIKeyVHSHPIMTIFILPD-UHFFFAOYSA-N
XLogP2.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119473111
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone (CID 119647798) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone is CCNCC1CCN(C(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is VHSHPIMTIFILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-21-11-14-5-7-23(8-6-14)19(24)10-16-12-27-20(22-16)15-3-4-17-18(9-15)26-13-25-17/h3-4,9,12,14,21H,2,5-8,10-11,13H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 387.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).