2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol

C21H19N5O4S — CID 146215004

IUPAC2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
SMILESOCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(O)c1
InChIInChI=1S/C21H19N5O4S/c27-10-11-5-15(28)19(23-7-11)29-16-2-1-14(20-22-3-4-31-20)18-17(16)25-21(30-18)26-8-12-6-13(9-26)24-12/h1-5,7,12-13,24,27-28H,6,8-10H2
InChIKeyFHSSQXRIGRKYBO-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.89
Rot. Bonds5

About 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol

2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol (PubChem CID 146215004) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol.

Molecular Properties

Compound Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
PubChem CID146215004
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
SMILESOCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(O)c1
InChIInChI=1S/C21H19N5O4S/c27-10-11-5-15(28)19(23-7-11)29-16-2-1-14(20-22-3-4-31-20)18-17(16)25-21(30-18)26-8-12-6-13(9-26)24-12/h1-5,7,12-13,24,27-28H,6,8-10H2
InChIKeyFHSSQXRIGRKYBO-UHFFFAOYSA-N
XLogP2.89
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol?
The IUPAC name of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol (CID 146215004) is 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol.
What is the SMILES notation for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol?
The canonical SMILES for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol is OCc1cnc(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5)nc23)c(O)c1.
What is the InChIKey of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol?
The InChIKey is FHSSQXRIGRKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-10-11-5-15(28)19(23-7-11)29-16-2-1-14(20-22-3-4-31-20)18-17(16)25-21(30-18)26-8-12-6-13(9-26)24-12/h1-5,7,12-13,24,27-28H,6,8-10H2.
What are the key properties of 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol?
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol has a molecular weight of 437.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol is sourced from PubChem (CID 146215004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).