1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea

C19H22N4O2 — CID 124849123

IUPAC1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1ccc(C2=NO[C@H](CNC(=O)NCc3ccncc3)C2)cc1C
InChIInChI=1S/C19H22N4O2/c1-13-3-4-16(9-14(13)2)18-10-17(25-23-18)12-22-19(24)21-11-15-5-7-20-8-6-15/h3-9,17H,10-12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyOBFNMLZPYMCSHX-KRWDZBQOSA-N
MW338.41 g/mol
LogP2.69
Rot. Bonds5

About 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea

1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 124849123) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID124849123
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1ccc(C2=NO[C@H](CNC(=O)NCc3ccncc3)C2)cc1C
InChIInChI=1S/C19H22N4O2/c1-13-3-4-16(9-14(13)2)18-10-17(25-23-18)12-22-19(24)21-11-15-5-7-20-8-6-15/h3-9,17H,10-12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyOBFNMLZPYMCSHX-KRWDZBQOSA-N
XLogP2.69
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
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-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124739703
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 119051656
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
4-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoylamino]butanoic acid
CID 122013530
N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 167894639
1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124849146

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea (CID 124849123) is 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea is Cc1ccc(C2=NO[C@H](CNC(=O)NCc3ccncc3)C2)cc1C.
What is the InChIKey of 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is OBFNMLZPYMCSHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-3-4-16(9-14(13)2)18-10-17(25-23-18)12-22-19(24)21-11-15-5-7-20-8-6-15/h3-9,17H,10-12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea?
1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 338.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 124849123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).