(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol

C21H26FN3O3S2 — CID 167953529

IUPAC(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol
SMILESO=S(=O)(c1ccc2nc(N3CC[C@@H](F)C3)sc2c1)N1C[C@@H]2[C@H]3CC[C@H](C[C@H]3O)[C@@H]2C1
InChIInChI=1S/C21H26FN3O3S2/c22-13-5-6-24(9-13)21-23-18-4-2-14(8-20(18)29-21)30(27,28)25-10-16-12-1-3-15(17(16)11-25)19(26)7-12/h2,4,8,12-13,15-17,19,26H,1,3,5-7,9-11H2/t12-,13-,15-,16+,17-,19-/m1/s1
InChIKeyNTAUBVMSHWIAAG-WAPYCARHSA-N
MW451.59 g/mol
LogP2.87
Rot. Bonds3

About (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol

(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol (PubChem CID 167953529) has the molecular formula C21H26FN3O3S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol.

Molecular Properties

Compound Name(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol
PubChem CID167953529
Molecular FormulaC21H26FN3O3S2
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC Name(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol
SMILESO=S(=O)(c1ccc2nc(N3CC[C@@H](F)C3)sc2c1)N1C[C@@H]2[C@H]3CC[C@H](C[C@H]3O)[C@@H]2C1
InChIInChI=1S/C21H26FN3O3S2/c22-13-5-6-24(9-13)21-23-18-4-2-14(8-20(18)29-21)30(27,28)25-10-16-12-1-3-15(17(16)11-25)19(26)7-12/h2,4,8,12-13,15-17,19,26H,1,3,5-7,9-11H2/t12-,13-,15-,16+,17-,19-/m1/s1
InChIKeyNTAUBVMSHWIAAG-WAPYCARHSA-N
XLogP2.87
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol with MolForge

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Related Compounds

(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 56913871
(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
CID 146346248
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16937573
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
N-cyclopropyl-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 166602759
N-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108783259
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 16938235
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol?
The IUPAC name of (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol (CID 167953529) is (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol.
What is the SMILES notation for (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol?
The canonical SMILES for (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol is O=S(=O)(c1ccc2nc(N3CC[C@@H](F)C3)sc2c1)N1C[C@@H]2[C@H]3CC[C@H](C[C@H]3O)[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol?
The InChIKey is NTAUBVMSHWIAAG-WAPYCARHSA-N. The full InChI is InChI=1S/C21H26FN3O3S2/c22-13-5-6-24(9-13)21-23-18-4-2-14(8-20(18)29-21)30(27,28)25-10-16-12-1-3-15(17(16)11-25)19(26)7-12/h2,4,8,12-13,15-17,19,26H,1,3,5-7,9-11H2/t12-,13-,15-,16+,17-,19-/m1/s1.
What are the key properties of (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol?
(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol has a molecular weight of 451.59 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol is sourced from PubChem (CID 167953529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).