1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea

C23H18N6O2 — CID 167786859

IUPAC1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea
SMILESCc1ccc2oc(-c3ccc(NC(=O)Nc4cn(-c5ccccc5)nn4)cc3)nc2c1
InChIInChI=1S/C23H18N6O2/c1-15-7-12-20-19(13-15)25-22(31-20)16-8-10-17(11-9-16)24-23(30)26-21-14-29(28-27-21)18-5-3-2-4-6-18/h2-14H,1H3,(H2,24,26,30)
InChIKeyNQXDHNCDCFFEBK-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea

1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea (PubChem CID 167786859) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea
PubChem CID167786859
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea
SMILESCc1ccc2oc(-c3ccc(NC(=O)Nc4cn(-c5ccccc5)nn4)cc3)nc2c1
InChIInChI=1S/C23H18N6O2/c1-15-7-12-20-19(13-15)25-22(31-20)16-8-10-17(11-9-16)24-23(30)26-21-14-29(28-27-21)18-5-3-2-4-6-18/h2-14H,1H3,(H2,24,26,30)
InChIKeyNQXDHNCDCFFEBK-UHFFFAOYSA-N
XLogP5.03
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 698044
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 645017
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 803977
2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 17296581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The IUPAC name of 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea (CID 167786859) is 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea.
What is the SMILES notation for 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The canonical SMILES for 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea is Cc1ccc2oc(-c3ccc(NC(=O)Nc4cn(-c5ccccc5)nn4)cc3)nc2c1.
What is the InChIKey of 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The InChIKey is NQXDHNCDCFFEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-15-7-12-20-19(13-15)25-22(31-20)16-8-10-17(11-9-16)24-23(30)26-21-14-29(28-27-21)18-5-3-2-4-6-18/h2-14H,1H3,(H2,24,26,30).
What are the key properties of 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea?
1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea has a molecular weight of 410.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea is sourced from PubChem (CID 167786859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).