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

C18H15F3N2OS — CID 155660472

IUPAC2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2OS/c1-2-25-15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)24-17/h5-10H,2-4H2,1H3
InChIKeyNHOMIJYVIVXVFK-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.90
Rot. Bonds4

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

2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 155660472) has the molecular formula C18H15F3N2OS and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID155660472
Molecular FormulaC18H15F3N2OS
Molecular Weight364.39 g/mol
Exact Mass364.09
IUPAC Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N2OS/c1-2-25-15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)24-17/h5-10H,2-4H2,1H3
InChIKeyNHOMIJYVIVXVFK-UHFFFAOYSA-N
XLogP5.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-oxazol-5-yl]-pyridine
CID 21704177
US10035777, Example 93
CID 118864301
US10035777, Example 91
CID 118880553
Oxazosulfyl
CID 90258515
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-pyridinecarboxamide
CID 6458011
2-[(6-Fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
CID 155514808
5-methyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155530957
Benzoxazole, 5-methyl-2-[(phenylthio)methyl]-
CID 10106413
5-Ethylsulfonyl-2-isoquinolin-3-yl-1,3-benzoxazole
CID 25212336
2-[Difluoro(2-pyridylsulfanyl)methyl]-1,3-benzoxazole
CID 391716
US10035777, Example 84
CID 118864096
2-Isopentyl-5-(pyridin-4-yl)benzo[d]oxazole
CID 118864102

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 155660472) is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is NHOMIJYVIVXVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS/c1-2-25-15-7-11(10-3-4-10)9-22-16(15)17-23-13-8-12(18(19,20)21)5-6-14(13)24-17/h5-10H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 364.39 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 155660472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).