N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide

C19H20N4O3 — CID 167875358

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nc(-c3ccc(OC)cc3)oc2C)N=N1
InChIInChI=1S/C19H20N4O3/c1-4-5-10-19(22-23-19)11-12-20-17(24)16-13(2)26-18(21-16)14-6-8-15(25-3)9-7-14/h1,6-9H,5,10-12H2,2-3H3,(H,20,24)
InChIKeyLHDCOGUURCUNJJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 167875358) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID167875358
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nc(-c3ccc(OC)cc3)oc2C)N=N1
InChIInChI=1S/C19H20N4O3/c1-4-5-10-19(22-23-19)11-12-20-17(24)16-13(2)26-18(21-16)14-6-8-15(25-3)9-7-14/h1,6-9H,5,10-12H2,2-3H3,(H,20,24)
InChIKeyLHDCOGUURCUNJJ-UHFFFAOYSA-N
XLogP3.35
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(2,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122176631
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
5-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 31011892
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110415241
2-chloro-N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110641199
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
2,6-dimethoxy-N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110641191
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide (CID 167875358) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide is C#CCCC1(CCNC(=O)c2nc(-c3ccc(OC)cc3)oc2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is LHDCOGUURCUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-5-10-19(22-23-19)11-12-20-17(24)16-13(2)26-18(21-16)14-6-8-15(25-3)9-7-14/h1,6-9H,5,10-12H2,2-3H3,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167875358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).