1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

C26H24Cl2N4O3 — CID 2798102

IUPAC1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C26H24Cl2N4O3/c1-15-23(24(32-35-15)22-19(27)6-5-7-20(22)28)31-25(33)30-17-10-13-21(29-14-17)34-18-11-8-16(9-12-18)26(2,3)4/h5-14H,1-4H3,(H2,30,31,33)
InChIKeyKGCLEWPXHMLNJH-UHFFFAOYSA-N
MW511.41 g/mol
LogP8.09
Rot. Bonds5

About 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (PubChem CID 2798102) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.

Molecular Properties

Compound Name1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
PubChem CID2798102
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C26H24Cl2N4O3/c1-15-23(24(32-35-15)22-19(27)6-5-7-20(22)28)31-25(33)30-17-10-13-21(29-14-17)34-18-11-8-16(9-12-18)26(2,3)4/h5-14H,1-4H3,(H2,30,31,33)
InChIKeyKGCLEWPXHMLNJH-UHFFFAOYSA-N
XLogP8.09
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The IUPAC name of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (CID 2798102) is 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.
What is the SMILES notation for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The canonical SMILES for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The InChIKey is KGCLEWPXHMLNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-15-23(24(32-35-15)22-19(27)6-5-7-20(22)28)31-25(33)30-17-10-13-21(29-14-17)34-18-11-8-16(9-12-18)26(2,3)4/h5-14H,1-4H3,(H2,30,31,33).
What are the key properties of 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea has a molecular weight of 511.41 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is sourced from PubChem (CID 2798102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).