1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea

C17H23N3O3 — CID 97224446

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea
SMILESCc1nc(CNC(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)oc1C
InChIInChI=1S/C17H23N3O3/c1-11(9-15(21)14-7-5-4-6-8-14)19-17(22)18-10-16-20-12(2)13(3)23-16/h4-8,11,15,21H,9-10H2,1-3H3,(H2,18,19,22)/t11-,15+/m0/s1
InChIKeyUCHQHRYFJNYXDJ-XHDPSFHLSA-N
MW317.39 g/mol
LogP2.60
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea (PubChem CID 97224446) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea
PubChem CID97224446
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea
SMILESCc1nc(CNC(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)oc1C
InChIInChI=1S/C17H23N3O3/c1-11(9-15(21)14-7-5-4-6-8-14)19-17(22)18-10-16-20-12(2)13(3)23-16/h4-8,11,15,21H,9-10H2,1-3H3,(H2,18,19,22)/t11-,15+/m0/s1
InChIKeyUCHQHRYFJNYXDJ-XHDPSFHLSA-N
XLogP2.60
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea with MolForge

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4S)-4-hydroxy-4-phenylbutan-2-yl]urea
CID 97224444
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75517881
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(1R)-2-[(3R)-oxolan-3-yl]-1-phenylethyl]urea
CID 97240996
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-phenylacetic acid
CID 62109509
1-[(5-methyl-4-phenyl-1,3-oxazol-2-yl)methyl]-3-propan-2-ylurea
CID 110666422
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
CID 106372336
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335717
2-(3-aminophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106368778
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111505139
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 86822427
1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065175

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea (CID 97224446) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea is Cc1nc(CNC(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea?
The InChIKey is UCHQHRYFJNYXDJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(9-15(21)14-7-5-4-6-8-14)19-17(22)18-10-16-20-12(2)13(3)23-16/h4-8,11,15,21H,9-10H2,1-3H3,(H2,18,19,22)/t11-,15+/m0/s1.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea has a molecular weight of 317.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea is sourced from PubChem (CID 97224446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).