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

C22H22N4O3S — CID 76901221

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
SMILESCc1csc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)n1
InChIInChI=1S/C22H22N4O3S/c1-15-14-30-22(24-15)25-21(27)23-12-17-11-18(29-26-17)13-28-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-10,14,18H,11-13H2,1H3,(H2,23,24,25,27)
InChIKeyUILXVYSZAKTTOI-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.46
Rot. Bonds7

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

1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (PubChem CID 76901221) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
PubChem CID76901221
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
SMILESCc1csc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)n1
InChIInChI=1S/C22H22N4O3S/c1-15-14-30-22(24-15)25-21(27)23-12-17-11-18(29-26-17)13-28-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-10,14,18H,11-13H2,1H3,(H2,23,24,25,27)
InChIKeyUILXVYSZAKTTOI-UHFFFAOYSA-N
XLogP4.46
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea (CID 76901221) is 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is Cc1csc(NC(=O)NCC2=NOC(COc3ccccc3-c3ccccc3)C2)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?
The InChIKey is UILXVYSZAKTTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-14-30-22(24-15)25-21(27)23-12-17-11-18(29-26-17)13-28-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-10,14,18H,11-13H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea?
1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 422.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 76901221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).