8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C20H19F5N2O2S — CID 87113364

IUPAC8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H19F5N2O2S/c1-12-19(14-6-9-16(10-7-14)30(21,22,23,24)25)29-20(26-12)27-18-4-2-3-13-5-8-15(28)11-17(13)18/h2-4,6-7,9-10,15,28H,5,8,11H2,1H3,(H,26,27)
InChIKeyLBOLJASLWJELGT-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.90
Rot. Bonds4

About 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 87113364) has the molecular formula C20H19F5N2O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID87113364
Molecular FormulaC20H19F5N2O2S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Name8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H19F5N2O2S/c1-12-19(14-6-9-16(10-7-14)30(21,22,23,24)25)29-20(26-12)27-18-4-2-3-13-5-8-15(28)11-17(13)18/h2-4,6-7,9-10,15,28H,5,8,11H2,1H3,(H,26,27)
InChIKeyLBOLJASLWJELGT-UHFFFAOYSA-N
XLogP6.90
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 87113364) is 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is Cc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is LBOLJASLWJELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O2S/c1-12-19(14-6-9-16(10-7-14)30(21,22,23,24)25)29-20(26-12)27-18-4-2-3-13-5-8-15(28)11-17(13)18/h2-4,6-7,9-10,15,28H,5,8,11H2,1H3,(H,26,27).
What are the key properties of 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 446.44 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 87113364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).