1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

C15H18N4O5 — CID 72874267

IUPAC1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCOCc1nc(CNC(=O)Nc2cc3c(cc2C)OCCO3)no1
InChIInChI=1S/C15H18N4O5/c1-9-5-11-12(23-4-3-22-11)6-10(9)17-15(20)16-7-13-18-14(8-21-2)24-19-13/h5-6H,3-4,7-8H2,1-2H3,(H2,16,17,20)
InChIKeyPMMUHZQFGSZYBB-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.62
Rot. Bonds5

About 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 72874267) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID72874267
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCOCc1nc(CNC(=O)Nc2cc3c(cc2C)OCCO3)no1
InChIInChI=1S/C15H18N4O5/c1-9-5-11-12(23-4-3-22-11)6-10(9)17-15(20)16-7-13-18-14(8-21-2)24-19-13/h5-6H,3-4,7-8H2,1-2H3,(H2,16,17,20)
InChIKeyPMMUHZQFGSZYBB-UHFFFAOYSA-N
XLogP1.62
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72908101
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 74231193
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 74248536
1-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 115168904
methyl 2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoacetate
CID 115142184
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131950712
4,4,4-trifluoro-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 91762217
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
CID 118769080
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl bromide
CID 115193287

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 72874267) is 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is COCc1nc(CNC(=O)Nc2cc3c(cc2C)OCCO3)no1.
What is the InChIKey of 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is PMMUHZQFGSZYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-9-5-11-12(23-4-3-22-11)6-10(9)17-15(20)16-7-13-18-14(8-21-2)24-19-13/h5-6H,3-4,7-8H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 334.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 72874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).