1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

C21H20N4O3 — CID 166290555

IUPAC1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3C[C@@H]4CC[C@H]3O4)n2)cc1
InChIInChI=1S/C21H20N4O3/c26-21(22-14-4-2-1-3-5-14)23-15-8-6-13(7-9-15)19-24-20(28-25-19)17-12-16-10-11-18(17)27-16/h1-9,16-18H,10-12H2,(H2,22,23,26)/t16-,17+,18+/m0/s1
InChIKeyHMUMJQGIJQUMTE-RCCFBDPRSA-N
MW376.42 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea (PubChem CID 166290555) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
PubChem CID166290555
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3C[C@@H]4CC[C@H]3O4)n2)cc1
InChIInChI=1S/C21H20N4O3/c26-21(22-14-4-2-1-3-5-14)23-15-8-6-13(7-9-15)19-24-20(28-25-19)17-12-16-10-11-18(17)27-16/h1-9,16-18H,10-12H2,(H2,22,23,26)/t16-,17+,18+/m0/s1
InChIKeyHMUMJQGIJQUMTE-RCCFBDPRSA-N
XLogP4.42
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 98359796
1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 167769321
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98359794
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
methyl 4-[3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
CID 140610312
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 7373907
(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 1456372
N-(3-acetylphenyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzamide
CID 53057007
5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 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) is 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2noc([C@@H]3C[C@@H]4CC[C@H]3O4)n2)cc1.
What is the InChIKey of 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is HMUMJQGIJQUMTE-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(22-14-4-2-1-3-5-14)23-15-8-6-13(7-9-15)19-24-20(28-25-19)17-12-16-10-11-18(17)27-16/h1-9,16-18H,10-12H2,(H2,22,23,26)/t16-,17+,18+/m0/s1.
What are the key properties of 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 376.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 166290555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).