2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole

C18H20N2O2S — CID 10980377

IUPAC2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1c(OCC(C)C)ccnc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-23-18-20-14-6-4-5-7-17(14)22-18/h4-9,12H,10-11H2,1-3H3
InChIKeyMFXYZAKOZBSTMJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.86
Rot. Bonds6

About 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole

2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 10980377) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole
PubChem CID10980377
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1c(OCC(C)C)ccnc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-23-18-20-14-6-4-5-7-17(14)22-18/h4-9,12H,10-11H2,1-3H3
InChIKeyMFXYZAKOZBSTMJ-UHFFFAOYSA-N
XLogP4.86
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole (CID 10980377) is 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole is Cc1c(OCC(C)C)ccnc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is MFXYZAKOZBSTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-23-18-20-14-6-4-5-7-17(14)22-18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole?
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 328.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 10980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).