3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine

C22H26FN3O2S — CID 57312690

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cc(F)ccc2N1CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H26FN3O2S/c23-16-5-6-18-21(11-16)29-22(24)26(18)12-15-7-9-25(10-8-15)13-17-14-27-19-3-1-2-4-20(19)28-17/h1-6,11,15,17,22H,7-10,12-14,24H2
InChIKeyDNJPFIUZFNVCCR-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]-6-fluoro-2H-1,3-benzothiazol-2-amine

3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine (PubChem CID 57312690) 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]-6-fluoro-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine
PubChem CID57312690
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]-6-fluoro-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2cc(F)ccc2N1CC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C22H26FN3O2S/c23-16-5-6-18-21(11-16)29-22(24)26(18)12-15-7-9-25(10-8-15)13-17-14-27-19-3-1-2-4-20(19)28-17/h1-6,11,15,17,22H,7-10,12-14,24H2
InChIKeyDNJPFIUZFNVCCR-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]-6-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]-6-fluoro-2H-1,3-benzothiazol-2-amine (CID 57312690) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-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]-6-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]-6-fluoro-2H-1,3-benzothiazol-2-amine is NC1Sc2cc(F)ccc2N1CC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine?
The InChIKey is DNJPFIUZFNVCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-16-5-6-18-21(11-16)29-22(24)26(18)12-15-7-9-25(10-8-15)13-17-14-27-19-3-1-2-4-20(19)28-17/h1-6,11,15,17,22H,7-10,12-14,24H2.
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-fluoro-2H-1,3-benzothiazol-2-amine?
3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-6-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]-6-fluoro-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57312690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).