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

C19H15F5N2OS — CID 146268985

IUPAC2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C19H15F5N2OS/c1-2-28-15-7-11(10-3-4-10)9-25-16(15)17-26-13-8-12(5-6-14(13)27-17)18(20,21)19(22,23)24/h5-10H,2-4H2,1H3
InChIKeyABMKQHGPEHUEFV-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.53
Rot. Bonds5

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

2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (PubChem CID 146268985) has the molecular formula C19H15F5N2OS and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
PubChem CID146268985
Molecular FormulaC19H15F5N2OS
Molecular Weight414.40 g/mol
Exact Mass414.08
IUPAC Name2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C19H15F5N2OS/c1-2-28-15-7-11(10-3-4-10)9-25-16(15)17-26-13-8-12(5-6-14(13)27-17)18(20,21)19(22,23)24/h5-10H,2-4H2,1H3
InChIKeyABMKQHGPEHUEFV-UHFFFAOYSA-N
XLogP6.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (CID 146268985) is 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is CCSc1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The InChIKey is ABMKQHGPEHUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2OS/c1-2-28-15-7-11(10-3-4-10)9-25-16(15)17-26-13-8-12(5-6-14(13)27-17)18(20,21)19(22,23)24/h5-10H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole has a molecular weight of 414.40 g/mol, XLogP of 6.53, 5 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-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is sourced from PubChem (CID 146268985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).