2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole

C19H17FN2O3S — CID 71090224

IUPAC2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4=CCNCC4)ccc3o2)c(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-26(23,24)14-3-4-15(16(20)11-14)19-22-17-10-13(2-5-18(17)25-19)12-6-8-21-9-7-12/h2-6,10-11,21H,7-9H2,1H3
InChIKeyPVYWZXRDEXDPAM-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.41
Rot. Bonds3

About 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole

2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole (PubChem CID 71090224) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole
PubChem CID71090224
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4=CCNCC4)ccc3o2)c(F)c1
InChIInChI=1S/C19H17FN2O3S/c1-26(23,24)14-3-4-15(16(20)11-14)19-22-17-10-13(2-5-18(17)25-19)12-6-8-21-9-7-12/h2-6,10-11,21H,7-9H2,1H3
InChIKeyPVYWZXRDEXDPAM-UHFFFAOYSA-N
XLogP3.41
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole (CID 71090224) is 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2nc3cc(C4=CCNCC4)ccc3o2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole?
The InChIKey is PVYWZXRDEXDPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-26(23,24)14-3-4-15(16(20)11-14)19-22-17-10-13(2-5-18(17)25-19)12-6-8-21-9-7-12/h2-6,10-11,21H,7-9H2,1H3.
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole?
2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole has a molecular weight of 372.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 71090224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).