3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide

C18H18N4O2 — CID 154773438

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2coc(-c3ccccc3)n2)N=N1
InChIInChI=1S/C18H18N4O2/c1-2-3-10-18(21-22-18)11-9-16(23)19-12-15-13-24-17(20-15)14-7-5-4-6-8-14/h1,4-8,13H,3,9-12H2,(H,19,23)
InChIKeyCHEGKTNYPIKMHF-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.31
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide (PubChem CID 154773438) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
PubChem CID154773438
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2coc(-c3ccccc3)n2)N=N1
InChIInChI=1S/C18H18N4O2/c1-2-3-10-18(21-22-18)11-9-16(23)19-12-15-13-24-17(20-15)14-7-5-4-6-8-14/h1,4-8,13H,3,9-12H2,(H,19,23)
InChIKeyCHEGKTNYPIKMHF-UHFFFAOYSA-N
XLogP3.31
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 72925671
1-(3-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507627
N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91793199
4-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43473610
2-(1,2-benzoxazol-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
CID 90649694
1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
CID 161409109
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
CID 166409248
1-(2-ethyl-2-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507637
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643
2-(2-methoxyethylamino)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide;hydrochloride
CID 119782299
4-hept-6-ynyl-2-phenyl-1,3-oxazole
CID 142811788

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide (CID 154773438) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2coc(-c3ccccc3)n2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide?
The InChIKey is CHEGKTNYPIKMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-3-10-18(21-22-18)11-9-16(23)19-12-15-13-24-17(20-15)14-7-5-4-6-8-14/h1,4-8,13H,3,9-12H2,(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide has a molecular weight of 322.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide is sourced from PubChem (CID 154773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).