1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea

C13H12F2N4O4 — CID 138025706

IUPAC1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea
SMILESO=C(NCc1cc(C(F)F)on1)Nc1ccc2c(n1)OCCO2
InChIInChI=1S/C13H12F2N4O4/c14-11(15)9-5-7(19-23-9)6-16-13(20)18-10-2-1-8-12(17-10)22-4-3-21-8/h1-2,5,11H,3-4,6H2,(H2,16,17,18,20)
InChIKeyBHPXISBWCRBUQS-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.10
Rot. Bonds4

About 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea

1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea (PubChem CID 138025706) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea
PubChem CID138025706
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea
SMILESO=C(NCc1cc(C(F)F)on1)Nc1ccc2c(n1)OCCO2
InChIInChI=1S/C13H12F2N4O4/c14-11(15)9-5-7(19-23-9)6-16-13(20)18-10-2-1-8-12(17-10)22-4-3-21-8/h1-2,5,11H,3-4,6H2,(H2,16,17,18,20)
InChIKeyBHPXISBWCRBUQS-UHFFFAOYSA-N
XLogP2.10
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(4-methylthiophen-3-yl)urea
CID 138027996
1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methoxy-3-pyridinyl)urea
CID 138025894
N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-(1H-pyrazol-4-yl)propanamide
CID 132970657
1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid
CID 167811816
2-[5-(difluoromethyl)-1,2-oxazol-3-yl]acetic acid
CID 121256126
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide
CID 166432299
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51093356
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967527
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51099771
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-pyridin-4-yltriazol-4-yl)methyl]urea
CID 121196049
1-[6-(2,2-difluoroethoxy)-2-pyridinyl]-3-(1,2,5-oxadiazol-3-ylmethyl)urea
CID 154771848

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea?
The IUPAC name of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea (CID 138025706) is 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea.
What is the SMILES notation for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea?
The canonical SMILES for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea is O=C(NCc1cc(C(F)F)on1)Nc1ccc2c(n1)OCCO2.
What is the InChIKey of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea?
The InChIKey is BHPXISBWCRBUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c14-11(15)9-5-7(19-23-9)6-16-13(20)18-10-2-1-8-12(17-10)22-4-3-21-8/h1-2,5,11H,3-4,6H2,(H2,16,17,18,20).
What are the key properties of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea?
1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea has a molecular weight of 326.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea is sourced from PubChem (CID 138025706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).