1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

C22H22N4O3 — CID 167769321

IUPAC1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc(C3CC34CCOCC4)n2)cc1
InChIInChI=1S/C22H22N4O3/c27-21(23-16-4-2-1-3-5-16)24-17-8-6-15(7-9-17)19-25-20(29-26-19)18-14-22(18)10-12-28-13-11-22/h1-9,18H,10-14H2,(H2,23,24,27)
InChIKeyWUJOJPALWBKYMU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea (PubChem CID 167769321) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
PubChem CID167769321
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc(C3CC34CCOCC4)n2)cc1
InChIInChI=1S/C22H22N4O3/c27-21(23-16-4-2-1-3-5-16)24-17-8-6-15(7-9-17)19-25-20(29-26-19)18-14-22(18)10-12-28-13-11-22/h1-9,18H,10-14H2,(H2,23,24,27)
InChIKeyWUJOJPALWBKYMU-UHFFFAOYSA-N
XLogP4.66
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea with MolForge

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Related Compounds

1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 166290555
methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841404
2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 97045306
2-cyclopentyl-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 71836160
2-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide;hydrochloride
CID 120838608
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841379
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50778293
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 46321383
1-[4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-phenylurea
CID 120856143
methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
CID 140610312
methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841816

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea (CID 167769321) is 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2noc(C3CC34CCOCC4)n2)cc1.
What is the InChIKey of 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is WUJOJPALWBKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(23-16-4-2-1-3-5-16)24-17-8-6-15(7-9-17)19-25-20(29-26-19)18-14-22(18)10-12-28-13-11-22/h1-9,18H,10-14H2,(H2,23,24,27).
What are the key properties of 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 390.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 167769321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).