5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide

C12H14ClN3O2S — CID 90714129

IUPAC5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide
SMILESNCCCCc1onc(-c2ccc(Cl)s2)c1C(N)=O
InChIInChI=1S/C12H14ClN3O2S/c13-9-5-4-8(19-9)11-10(12(15)17)7(18-16-11)3-1-2-6-14/h4-5H,1-3,6,14H2,(H2,15,17)
InChIKeyDHIDZTMWEPSUNH-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.44
Rot. Bonds6

About 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide

5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide (PubChem CID 90714129) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide
PubChem CID90714129
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide
SMILESNCCCCc1onc(-c2ccc(Cl)s2)c1C(N)=O
InChIInChI=1S/C12H14ClN3O2S/c13-9-5-4-8(19-9)11-10(12(15)17)7(18-16-11)3-1-2-6-14/h4-5H,1-3,6,14H2,(H2,15,17)
InChIKeyDHIDZTMWEPSUNH-UHFFFAOYSA-N
XLogP2.44
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide (CID 90714129) is 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide is NCCCCc1onc(-c2ccc(Cl)s2)c1C(N)=O.
What is the InChIKey of 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is DHIDZTMWEPSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-5-4-8(19-9)11-10(12(15)17)7(18-16-11)3-1-2-6-14/h4-5H,1-3,6,14H2,(H2,15,17).
What are the key properties of 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide?
5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 299.78 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-3-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90714129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).