5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole

C22H25FN4O3S2 — CID 58488138

IUPAC5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole
SMILESNS(=O)NC1C[C@H]2CC[C@@H](C1)N2CCOc1ccc(Oc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C22H25FN4O3S2/c23-14-1-8-21-20(11-14)25-22(31-21)30-19-6-4-18(5-7-19)29-10-9-27-16-2-3-17(27)13-15(12-16)26-32(24)28/h1,4-8,11,15-17,26H,2-3,9-10,12-13,24H2/t15?,16-,17+,32?
InChIKeyLCPSBTXZWLBCAR-FYXJXRAYSA-N
MW476.60 g/mol
LogP3.73
Rot. Bonds8

About 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole

5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole (PubChem CID 58488138) has the molecular formula C22H25FN4O3S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole
PubChem CID58488138
Molecular FormulaC22H25FN4O3S2
Molecular Weight476.60 g/mol
Exact Mass476.14
IUPAC Name5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole
SMILESNS(=O)NC1C[C@H]2CC[C@@H](C1)N2CCOc1ccc(Oc2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C22H25FN4O3S2/c23-14-1-8-21-20(11-14)25-22(31-21)30-19-6-4-18(5-7-19)29-10-9-27-16-2-3-17(27)13-15(12-16)26-32(24)28/h1,4-8,11,15-17,26H,2-3,9-10,12-13,24H2/t15?,16-,17+,32?
InChIKeyLCPSBTXZWLBCAR-FYXJXRAYSA-N
XLogP3.73
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole (CID 58488138) is 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole is NS(=O)NC1C[C@H]2CC[C@@H](C1)N2CCOc1ccc(Oc2nc3cc(F)ccc3s2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole?
The InChIKey is LCPSBTXZWLBCAR-FYXJXRAYSA-N. The full InChI is InChI=1S/C22H25FN4O3S2/c23-14-1-8-21-20(11-14)25-22(31-21)30-19-6-4-18(5-7-19)29-10-9-27-16-2-3-17(27)13-15(12-16)26-32(24)28/h1,4-8,11,15-17,26H,2-3,9-10,12-13,24H2/t15?,16-,17+,32?.
What are the key properties of 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole?
5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole has a molecular weight of 476.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[(1R,5S)-3-(sulfinamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 58488138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).