3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide

C19H20N2O2S — CID 46096813

IUPAC3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccs2)c1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-14-17(18(23-21-14)16-11-7-13-24-16)19(22)20-12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3,(H,20,22)
InChIKeyQKCAGMQKRCKXJO-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.46
Rot. Bonds7

About 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide

3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 46096813) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
PubChem CID46096813
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccs2)c1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-14-17(18(23-21-14)16-11-7-13-24-16)19(22)20-12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3,(H,20,22)
InChIKeyQKCAGMQKRCKXJO-UHFFFAOYSA-N
XLogP4.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide (CID 46096813) is 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide is Cc1noc(-c2cccs2)c1C(=O)NCCCCc1ccccc1.
What is the InChIKey of 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is QKCAGMQKRCKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-17(18(23-21-14)16-11-7-13-24-16)19(22)20-12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3,(H,20,22).
What are the key properties of 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide?
3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-phenylbutyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46096813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).