1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea

C16H17N5O2 — CID 166363175

IUPAC1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea
SMILESCc1nc2c(NC(=O)NCCNc3ccncc3)cccc2o1
InChIInChI=1S/C16H17N5O2/c1-11-20-15-13(3-2-4-14(15)23-11)21-16(22)19-10-9-18-12-5-7-17-8-6-12/h2-8H,9-10H2,1H3,(H,17,18)(H2,19,21,22)
InChIKeyOECZUZPTRYOBMS-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea

1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea (PubChem CID 166363175) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea
PubChem CID166363175
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea
SMILESCc1nc2c(NC(=O)NCCNc3ccncc3)cccc2o1
InChIInChI=1S/C16H17N5O2/c1-11-20-15-13(3-2-4-14(15)23-11)21-16(22)19-10-9-18-12-5-7-17-8-6-12/h2-8H,9-10H2,1H3,(H,17,18)(H2,19,21,22)
InChIKeyOECZUZPTRYOBMS-UHFFFAOYSA-N
XLogP2.76
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea (CID 166363175) is 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea is Cc1nc2c(NC(=O)NCCNc3ccncc3)cccc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea?
The InChIKey is OECZUZPTRYOBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11-20-15-13(3-2-4-14(15)23-11)21-16(22)19-10-9-18-12-5-7-17-8-6-12/h2-8H,9-10H2,1H3,(H,17,18)(H2,19,21,22).
What are the key properties of 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea?
1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea has a molecular weight of 311.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea is sourced from PubChem (CID 166363175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).