2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C18H17F3N2OS — CID 66879852

IUPAC2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCCCCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H17F3N2OS/c1-2-3-4-9-25-16-11-22-8-7-13(16)17-23-14-10-12(18(19,20)21)5-6-15(14)24-17/h5-8,10-11H,2-4,9H2,1H3
InChIKeyDJIAGRQRUAVQOX-UHFFFAOYSA-N
MW366.41 g/mol
LogP6.19
Rot. Bonds6

About 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879852) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879852
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCCCCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H17F3N2OS/c1-2-3-4-9-25-16-11-22-8-7-13(16)17-23-14-10-12(18(19,20)21)5-6-15(14)24-17/h5-8,10-11H,2-4,9H2,1H3
InChIKeyDJIAGRQRUAVQOX-UHFFFAOYSA-N
XLogP6.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879852) is 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCCCCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is DJIAGRQRUAVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c1-2-3-4-9-25-16-11-22-8-7-13(16)17-23-14-10-12(18(19,20)21)5-6-15(14)24-17/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 366.41 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).