1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C20H20N4O2 — CID 100741697

IUPAC1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NO[C@@H](CNC(=O)NCc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C20H20N4O2/c1-14-2-8-17(9-3-14)19-10-18(26-24-19)13-23-20(25)22-12-16-6-4-15(11-21)5-7-16/h2-9,18H,10,12-13H2,1H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyAIBAJTSXDBNFRW-GOSISDBHSA-N
MW348.41 g/mol
LogP2.86
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 100741697) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID100741697
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NO[C@@H](CNC(=O)NCc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C20H20N4O2/c1-14-2-8-17(9-3-14)19-10-18(26-24-19)13-23-20(25)22-12-16-6-4-15(11-21)5-7-16/h2-9,18H,10,12-13H2,1H3,(H2,22,23,25)/t18-/m1/s1
InChIKeyAIBAJTSXDBNFRW-GOSISDBHSA-N
XLogP2.86
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 124849123
1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124849146
1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 124873809
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 119051656
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
S-propyl 2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanethioate
CID 100949116
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-ethenylbut-3-enyl)acetamide
CID 59086474
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122013456

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 100741697) is 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is Cc1ccc(C2=NO[C@@H](CNC(=O)NCc3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is AIBAJTSXDBNFRW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-2-8-17(9-3-14)19-10-18(26-24-19)13-23-20(25)22-12-16-6-4-15(11-21)5-7-16/h2-9,18H,10,12-13H2,1H3,(H2,22,23,25)/t18-/m1/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 348.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 100741697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).