3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C16H16N2O4S — CID 75442440

IUPAC3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3
InChIKeyHUUZSVUSFZENGE-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.16
Rot. Bonds5

About 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 75442440) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID75442440
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3
InChIKeyHUUZSVUSFZENGE-UHFFFAOYSA-N
XLogP2.16
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-pent-4-ynyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115872228
5-(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)pentanamide
CID 66921889
3-[3-(4-pentylpiperazin-1-yl)propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 67898464
3-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 13314020
3-(2-morpholin-4-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 3072034
3-[[2-methyl-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 122601757
3-(pyridin-2-ylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 75509161
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
3-[[4-(hydroxymethyl)phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 110006022
3-[2-(4-phenylpiperidin-1-yl)ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 15745413
3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3746046

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 75442440) is 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1ccc(S(=O)(=O)CCCn2c(=O)oc3cccnc32)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is HUUZSVUSFZENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-5-7-13(8-6-12)23(20,21)11-3-10-18-15-14(22-16(18)19)4-2-9-17-15/h2,4-9H,3,10-11H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 332.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 75442440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).