3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one

C18H19N3O6S — CID 169410850

IUPAC3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCc4oc(C5CCOC5)nc4C3)cc21
InChIInChI=1S/C18H19N3O6S/c1-20-14-8-12(2-3-16(14)27-18(20)22)28(23,24)21-6-4-15-13(9-21)19-17(26-15)11-5-7-25-10-11/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyPLGKQUICGKYSMP-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.37
Rot. Bonds3

About 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one

3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one (PubChem CID 169410850) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one
PubChem CID169410850
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCc4oc(C5CCOC5)nc4C3)cc21
InChIInChI=1S/C18H19N3O6S/c1-20-14-8-12(2-3-16(14)27-18(20)22)28(23,24)21-6-4-15-13(9-21)19-17(26-15)11-5-7-25-10-11/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyPLGKQUICGKYSMP-UHFFFAOYSA-N
XLogP1.37
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one (CID 169410850) is 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CCc4oc(C5CCOC5)nc4C3)cc21.
What is the InChIKey of 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one?
The InChIKey is PLGKQUICGKYSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-20-14-8-12(2-3-16(14)27-18(20)22)28(23,24)21-6-4-15-13(9-21)19-17(26-15)11-5-7-25-10-11/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one?
3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one has a molecular weight of 405.43 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]sulfonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 169410850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).