1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea

C21H20N4O3S — CID 90286636

IUPAC1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)Nc1nccs1
InChIInChI=1S/C21H20N4O3S/c26-20(24-21-22-10-11-29-21)23-13-16-12-17(28-25-16)14-27-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-11,17H,12-14H2,(H2,22,23,24,26)
InChIKeyBZUCAILFIMJOCS-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.16
Rot. Bonds7

About 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea

1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 90286636) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID90286636
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)Nc1nccs1
InChIInChI=1S/C21H20N4O3S/c26-20(24-21-22-10-11-29-21)23-13-16-12-17(28-25-16)14-27-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-11,17H,12-14H2,(H2,22,23,24,26)
InChIKeyBZUCAILFIMJOCS-UHFFFAOYSA-N
XLogP4.16
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea (CID 90286636) is 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea is O=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)Nc1nccs1.
What is the InChIKey of 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is BZUCAILFIMJOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(24-21-22-10-11-29-21)23-13-16-12-17(28-25-16)14-27-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-11,17H,12-14H2,(H2,22,23,24,26).
What are the key properties of 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea?
1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 408.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 90286636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).