1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

C20H22N4O3 — CID 50778432

IUPAC1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCc1cccc(OCc2nc(-c3cccc(NC(=O)NC(C)C)c3)no2)c1
InChIInChI=1S/C20H22N4O3/c1-13(2)21-20(25)22-16-8-5-7-15(11-16)19-23-18(27-24-19)12-26-17-9-4-6-14(3)10-17/h4-11,13H,12H2,1-3H3,(H2,21,22,25)
InChIKeyXXPZSGULDZWXFF-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.15
Rot. Bonds6

About 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (PubChem CID 50778432) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
PubChem CID50778432
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCc1cccc(OCc2nc(-c3cccc(NC(=O)NC(C)C)c3)no2)c1
InChIInChI=1S/C20H22N4O3/c1-13(2)21-20(25)22-16-8-5-7-15(11-16)19-23-18(27-24-19)12-26-17-9-4-6-14(3)10-17/h4-11,13H,12H2,1-3H3,(H2,21,22,25)
InChIKeyXXPZSGULDZWXFF-UHFFFAOYSA-N
XLogP4.15
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 45032538
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295
[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 20932299
1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888759
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
5-[(3-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 845224
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 54470353
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
3-(3-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895627
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
1-(3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6462207

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (CID 50778432) is 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is Cc1cccc(OCc2nc(-c3cccc(NC(=O)NC(C)C)c3)no2)c1.
What is the InChIKey of 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is XXPZSGULDZWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13(2)21-20(25)22-16-8-5-7-15(11-16)19-23-18(27-24-19)12-26-17-9-4-6-14(3)10-17/h4-11,13H,12H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 366.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 50778432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).