4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

C17H16F2N4OS — CID 66796901

IUPAC4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1
InChIInChI=1S/C17H16F2N4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2/t12-/m1/s1
InChIKeyBALDUDYARYXJIK-GFCCVEGCSA-N
MW362.41 g/mol
LogP2.83
Rot. Bonds4

About 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 66796901) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID66796901
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1
InChIInChI=1S/C17H16F2N4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2/t12-/m1/s1
InChIKeyBALDUDYARYXJIK-GFCCVEGCSA-N
XLogP2.83
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 66796901) is 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is Fc1cc(F)c2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1.
What is the InChIKey of 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BALDUDYARYXJIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-11-6-14(19)16-15(7-11)25-17(22-16)23-5-4-21-8-12(23)10-24-13-2-1-3-20-9-13/h1-3,6-7,9,12,21H,4-5,8,10H2/t12-/m1/s1.
What are the key properties of 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 362.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66796901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).