3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine

C22H26FN3O2S — CID 57304718

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cccc(F)c2N1CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H26FN3O2S/c23-17-4-3-7-20-21(17)26(22(24)29-20)12-15-8-10-25(11-9-15)13-16-14-27-18-5-1-2-6-19(18)28-16/h1-7,15-16,22H,8-14,24H2
InChIKeyXDDBRIWVAOZGLG-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.53
Rot. Bonds4

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine

3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine (PubChem CID 57304718) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
PubChem CID57304718
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cccc(F)c2N1CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H26FN3O2S/c23-17-4-3-7-20-21(17)26(22(24)29-20)12-15-8-10-25(11-9-15)13-16-14-27-18-5-1-2-6-19(18)28-16/h1-7,15-16,22H,8-14,24H2
InChIKeyXDDBRIWVAOZGLG-UHFFFAOYSA-N
XLogP3.53
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine (CID 57304718) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine is NC1Sc2cccc(F)c2N1CC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine?
The InChIKey is XDDBRIWVAOZGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-17-4-3-7-20-21(17)26(22(24)29-20)12-15-8-10-25(11-9-15)13-16-14-27-18-5-1-2-6-19(18)28-16/h1-7,15-16,22H,8-14,24H2.
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine?
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine has a molecular weight of 415.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-4-fluoro-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57304718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).