1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea

C18H23N3O3 — CID 97327566

IUPAC1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1cccc(-c2nc(C)co2)c1)[C@@H]1CCCO1
InChIInChI=1S/C18H23N3O3/c1-3-15(16-8-5-9-23-16)21-18(22)20-14-7-4-6-13(10-14)17-19-12(2)11-24-17/h4,6-7,10-11,15-16H,3,5,8-9H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1
InChIKeyVBBXXMHGJQCCCK-HOTGVXAUSA-N
MW329.40 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea

1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea (PubChem CID 97327566) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea.

Molecular Properties

Compound Name1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
PubChem CID97327566
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1cccc(-c2nc(C)co2)c1)[C@@H]1CCCO1
InChIInChI=1S/C18H23N3O3/c1-3-15(16-8-5-9-23-16)21-18(22)20-14-7-4-6-13(10-14)17-19-12(2)11-24-17/h4,6-7,10-11,15-16H,3,5,8-9H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1
InChIKeyVBBXXMHGJQCCCK-HOTGVXAUSA-N
XLogP3.73
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The IUPAC name of 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea (CID 97327566) is 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea.
What is the SMILES notation for 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The canonical SMILES for 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea is CC[C@H](NC(=O)Nc1cccc(-c2nc(C)co2)c1)[C@@H]1CCCO1.
What is the InChIKey of 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The InChIKey is VBBXXMHGJQCCCK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-15(16-8-5-9-23-16)21-18(22)20-14-7-4-6-13(10-14)17-19-12(2)11-24-17/h4,6-7,10-11,15-16H,3,5,8-9H2,1-2H3,(H2,20,21,22)/t15-,16-/m0/s1.
What are the key properties of 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea has a molecular weight of 329.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea is sourced from PubChem (CID 97327566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).