1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

C17H17N5O3 — CID 3699216

IUPAC1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C17H17N5O3/c1-11-4-6-13(7-5-11)19-17(24)21-20-16(23)15-9-14(22-25-15)12-3-2-8-18-10-12/h2-8,10,15H,9H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeyGEPXYAJYGTXUOQ-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.74
Rot. Bonds3

About 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 3699216) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
PubChem CID3699216
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C17H17N5O3/c1-11-4-6-13(7-5-11)19-17(24)21-20-16(23)15-9-14(22-25-15)12-3-2-8-18-10-12/h2-8,10,15H,9H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeyGEPXYAJYGTXUOQ-UHFFFAOYSA-N
XLogP1.74
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (CID 3699216) is 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The InChIKey is GEPXYAJYGTXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-4-6-13(7-5-11)19-17(24)21-20-16(23)15-9-14(22-25-15)12-3-2-8-18-10-12/h2-8,10,15H,9H2,1H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 339.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 3699216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).