4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide

C12H10N2O2 — CID 170473258

IUPAC4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
SMILESCc1nc2cc(C#CCC(N)=O)ccc2o1
InChIInChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyQILJBYXRKVRICY-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.36
Rot. Bonds1

About 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide

4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide (PubChem CID 170473258) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
PubChem CID170473258
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide
SMILESCc1nc2cc(C#CCC(N)=O)ccc2o1
InChIInChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyQILJBYXRKVRICY-UHFFFAOYSA-N
XLogP1.36
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
CID 170466299
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
4-(2-chloroquinolin-6-yl)but-3-ynamide
CID 170473790
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
3-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 169481951
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide (CID 170473258) is 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide is Cc1nc2cc(C#CCC(N)=O)ccc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
The InChIKey is QILJBYXRKVRICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-14-10-7-9(3-2-4-12(13)15)5-6-11(10)16-8/h5-7H,4H2,1H3,(H2,13,15).
What are the key properties of 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide?
4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide has a molecular weight of 214.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazol-5-yl)but-3-ynamide is sourced from PubChem (CID 170473258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).