2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole

C20H16N2O2S — CID 71502974

IUPAC2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole
SMILESCOc1ccc(C(Sc2nc3ccccc3o2)c2cccnc2)cc1
InChIInChI=1S/C20H16N2O2S/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3
InChIKeySFHSSIMYCLSJKO-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.11
Rot. Bonds5

About 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole

2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole (PubChem CID 71502974) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole
PubChem CID71502974
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole
SMILESCOc1ccc(C(Sc2nc3ccccc3o2)c2cccnc2)cc1
InChIInChI=1S/C20H16N2O2S/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3
InChIKeySFHSSIMYCLSJKO-UHFFFAOYSA-N
XLogP5.11
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole (CID 71502974) is 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole is COc1ccc(C(Sc2nc3ccccc3o2)c2cccnc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole?
The InChIKey is SFHSSIMYCLSJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3.
What are the key properties of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole?
2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole has a molecular weight of 348.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 71502974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).