2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C18H15F3N2O2S2 — CID 154691907

IUPAC2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)c1cc(C2CC2)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2O2S2/c1-2-27(24)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(26-18(19,20)21)5-6-14(13)25-17/h5-10H,2-4H2,1H3
InChIKeyCWMUQVSLRIDJPI-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.51
Rot. Bonds5

About 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 154691907) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID154691907
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)c1cc(C2CC2)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2O2S2/c1-2-27(24)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(26-18(19,20)21)5-6-14(13)25-17/h5-10H,2-4H2,1H3
InChIKeyCWMUQVSLRIDJPI-UHFFFAOYSA-N
XLogP5.51
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
CID 167506627
CID 167506627
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-(5-cyclobutyl-3-ethylsulfinyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 145101036
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 154691907) is 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCS(=O)c1cc(C2CC2)cnc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is CWMUQVSLRIDJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c1-2-27(24)15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(26-18(19,20)21)5-6-14(13)25-17/h5-10H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 412.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 154691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).