N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide

C12H12N4O2 — CID 14169956

IUPACN-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide
SMILESCc1ccc2oc(N(CCC#N)NC=O)nc2c1
InChIInChI=1S/C12H12N4O2/c1-9-3-4-11-10(7-9)15-12(18-11)16(14-8-17)6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,17)
InChIKeyQTTBGWGAOXPJBO-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.52
Rot. Bonds5

About N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide

N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide (PubChem CID 14169956) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide.

Molecular Properties

Compound NameN-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide
PubChem CID14169956
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide
SMILESCc1ccc2oc(N(CCC#N)NC=O)nc2c1
InChIInChI=1S/C12H12N4O2/c1-9-3-4-11-10(7-9)15-12(18-11)16(14-8-17)6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,17)
InChIKeyQTTBGWGAOXPJBO-UHFFFAOYSA-N
XLogP1.52
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide 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 N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide?
The IUPAC name of N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide (CID 14169956) is N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide.
What is the SMILES notation for N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide?
The canonical SMILES for N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide is Cc1ccc2oc(N(CCC#N)NC=O)nc2c1.
What is the InChIKey of N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide?
The InChIKey is QTTBGWGAOXPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-3-4-11-10(7-9)15-12(18-11)16(14-8-17)6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,17).
What are the key properties of N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide?
N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide has a molecular weight of 244.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl-(5-methyl-1,3-benzoxazol-2-yl)amino]formamide is sourced from PubChem (CID 14169956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).