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

C24H28N4O3 — CID 56519063

IUPAC1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1
InChIInChI=1S/C24H28N4O3/c1-17(2)21-27-22(31-28-21)18-8-10-20(11-9-18)26-23(29)25-16-24(12-14-30-15-13-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H2,25,26,29)
InChIKeyMTGMOQVKZXQRBD-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.73
Rot. Bonds6

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

1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56519063) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56519063
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1
InChIInChI=1S/C24H28N4O3/c1-17(2)21-27-22(31-28-21)18-8-10-20(11-9-18)26-23(29)25-16-24(12-14-30-15-13-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H2,25,26,29)
InChIKeyMTGMOQVKZXQRBD-UHFFFAOYSA-N
XLogP4.73
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519322
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 134001912
1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 72846077
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111454581
N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 52865743
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56519063) is 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CC(C)c1noc(-c2ccc(NC(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1.
What is the InChIKey of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is MTGMOQVKZXQRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(2)21-27-22(31-28-21)18-8-10-20(11-9-18)26-23(29)25-16-24(12-14-30-15-13-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 420.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyloxan-4-yl)methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56519063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).