N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide

C14H13N3O2 — CID 54922392

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C#CCN)cc2)on1
InChIInChI=1S/C14H13N3O2/c1-10-9-13(19-17-10)14(18)16-12-6-4-11(5-7-12)3-2-8-15/h4-7,9H,8,15H2,1H3,(H,16,18)
InChIKeyOEJACLFXUYDQOW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.55
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 54922392) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID54922392
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C#CCN)cc2)on1
InChIInChI=1S/C14H13N3O2/c1-10-9-13(19-17-10)14(18)16-12-6-4-11(5-7-12)3-2-8-15/h4-7,9H,8,15H2,1H3,(H,16,18)
InChIKeyOEJACLFXUYDQOW-UHFFFAOYSA-N
XLogP1.55
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802743
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60804396
N-[4-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104954922
3-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-5-carboxamide
CID 16880199
N-(4-carbamoylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 21432228
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[4-(3-aminoprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62828528
N-(4-butoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911364
N-(4-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911460
5-(3-aminoprop-1-ynyl)-2-methyl-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 65311305
N-[3-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 63254601
3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 75513517

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 54922392) is N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)Nc2ccc(C#CCN)cc2)on1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is OEJACLFXUYDQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10-9-13(19-17-10)14(18)16-12-6-4-11(5-7-12)3-2-8-15/h4-7,9H,8,15H2,1H3,(H,16,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 54922392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).