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

C14H12ClN3O2 — CID 62908038

IUPACN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-9-11(8-17-20-9)14(19)18-13-7-10(3-2-6-16)4-5-12(13)15/h4-5,7-8H,6,16H2,1H3,(H,18,19)
InChIKeySSAWBMMQWRDUTK-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.20
Rot. Bonds2

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

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 62908038) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID62908038
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-9-11(8-17-20-9)14(19)18-13-7-10(3-2-6-16)4-5-12(13)15/h4-5,7-8H,6,16H2,1H3,(H,18,19)
InChIKeySSAWBMMQWRDUTK-UHFFFAOYSA-N
XLogP2.20
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.20
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-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrazine-2-carboxamide
CID 62909235
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
CID 107974092
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682635
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 62908898
N-(2-chloro-4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 64787357
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 81288540
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 62915057

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 62908038) is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)Nc1cc(C#CCN)ccc1Cl.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is SSAWBMMQWRDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-9-11(8-17-20-9)14(19)18-13-7-10(3-2-6-16)4-5-12(13)15/h4-5,7-8H,6,16H2,1H3,(H,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 62908038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).