[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane

C20H20F3N3O4S2 — CID 166038811

IUPAC[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2oc(-c3ncc(C4CC4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F
InChIInChI=1S/C20H20F3N3O4S2/c1-3-25-32(29,20(21,22)23)14-7-8-16-15(10-14)26-19(30-16)18-17(31(27,28)4-2)9-13(11-24-18)12-5-6-12/h7-12H,3-6H2,1-2H3
InChIKeyKOMYBOTXZZPRBH-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.93
Rot. Bonds6

About [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane

[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 166038811) has the molecular formula C20H20F3N3O4S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Name[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
PubChem CID166038811
Molecular FormulaC20H20F3N3O4S2
Molecular Weight487.53 g/mol
Exact Mass487.08
IUPAC Name[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2oc(-c3ncc(C4CC4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F
InChIInChI=1S/C20H20F3N3O4S2/c1-3-25-32(29,20(21,22)23)14-7-8-16-15(10-14)26-19(30-16)18-17(31(27,28)4-2)9-13(11-24-18)12-5-6-12/h7-12H,3-6H2,1-2H3
InChIKeyKOMYBOTXZZPRBH-UHFFFAOYSA-N
XLogP4.93
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane (CID 166038811) is [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane.
What is the SMILES notation for [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane is CCN=S(=O)(c1ccc2oc(-c3ncc(C4CC4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F.
What is the InChIKey of [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane?
The InChIKey is KOMYBOTXZZPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S2/c1-3-25-32(29,20(21,22)23)14-7-8-16-15(10-14)26-19(30-16)18-17(31(27,28)4-2)9-13(11-24-18)12-5-6-12/h7-12H,3-6H2,1-2H3.
What are the key properties of [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane?
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 487.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 166038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).