2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole

C17H20FN3S — CID 154829969

IUPAC2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CC(N4CC5CCCC5C4)C3)nc12
InChIInChI=1S/C17H20FN3S/c18-14-5-2-6-15-16(14)19-17(22-15)21-9-13(10-21)20-7-11-3-1-4-12(11)8-20/h2,5-6,11-13H,1,3-4,7-10H2
InChIKeyOJSMROXDFFDMSL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.36
Rot. Bonds2

About 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole

2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole (PubChem CID 154829969) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole
PubChem CID154829969
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CC(N4CC5CCCC5C4)C3)nc12
InChIInChI=1S/C17H20FN3S/c18-14-5-2-6-15-16(14)19-17(22-15)21-9-13(10-21)20-7-11-3-1-4-12(11)8-20/h2,5-6,11-13H,1,3-4,7-10H2
InChIKeyOJSMROXDFFDMSL-UHFFFAOYSA-N
XLogP3.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole (CID 154829969) is 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole is Fc1cccc2sc(N3CC(N4CC5CCCC5C4)C3)nc12.
What is the InChIKey of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole?
The InChIKey is OJSMROXDFFDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c18-14-5-2-6-15-16(14)19-17(22-15)21-9-13(10-21)20-7-11-3-1-4-12(11)8-20/h2,5-6,11-13H,1,3-4,7-10H2.
What are the key properties of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole?
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole has a molecular weight of 317.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 154829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).