1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea

C20H19N3O3 — CID 97086301

IUPAC1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(-c2ncco2)c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-13(17-12-26-18-8-3-2-7-16(17)18)22-20(24)23-15-6-4-5-14(11-15)19-21-9-10-25-19/h2-11,13,17H,12H2,1H3,(H2,22,23,24)/t13-,17-/m0/s1
InChIKeyOIISKFOLMPAOMA-GUYCJALGSA-N
MW349.39 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea (PubChem CID 97086301) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea
PubChem CID97086301
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(-c2ncco2)c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-13(17-12-26-18-8-3-2-7-16(17)18)22-20(24)23-15-6-4-5-14(11-15)19-21-9-10-25-19/h2-11,13,17H,12H2,1H3,(H2,22,23,24)/t13-,17-/m0/s1
InChIKeyOIISKFOLMPAOMA-GUYCJALGSA-N
XLogP4.03
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea (CID 97086301) is 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea is C[C@H](NC(=O)Nc1cccc(-c2ncco2)c1)[C@@H]1COc2ccccc21.
What is the InChIKey of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea?
The InChIKey is OIISKFOLMPAOMA-GUYCJALGSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13(17-12-26-18-8-3-2-7-16(17)18)22-20(24)23-15-6-4-5-14(11-15)19-21-9-10-25-19/h2-11,13,17H,12H2,1H3,(H2,22,23,24)/t13-,17-/m0/s1.
What are the key properties of 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea?
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea has a molecular weight of 349.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea is sourced from PubChem (CID 97086301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).