2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C18H15F3N2O3S — CID 155660470

IUPAC2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2O3S/c1-2-27(24,25)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)26-17/h5-10H,2-4H2,1H3
InChIKeyXIHFWZNMZVIRKD-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.58
Rot. Bonds4

About 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 155660470) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID155660470
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2O3S/c1-2-27(24,25)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)26-17/h5-10H,2-4H2,1H3
InChIKeyXIHFWZNMZVIRKD-UHFFFAOYSA-N
XLogP4.58
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[4-[2-(5-methyl-1,3-benzoxazol-2-yl)propan-2-yl]phenyl]sulfonylprop-2-enenitrile
CID 60172844
US10035777, Example 93
CID 118864301
US10035777, Example 91
CID 118880553
Oxazosulfyl
CID 90258515
5-Ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
CID 25212336
2-Isopentyl-5-(pyridin-4-yl)benzo[d]oxazole
CID 118864102
2-(1,3-Dimethylbutyl)-5-(4-pyridinyl)benzoxazole
CID 118864139
US10035777, Example 83
CID 118864159
2-(Cyclopentylmethyl)-5-(4-pyridinyl)benzoxazole
CID 118864171
5-ethylsulfonyl-2-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 45784334
5-ethylsulfonyl-2-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137141
1-[5-(2-Pyridin-4-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171347532

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 155660470) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is XIHFWZNMZVIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-2-27(24,25)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)26-17/h5-10H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 396.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 155660470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).