3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide

C15H22N4O2S — CID 46551076

IUPAC3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cc(C)no2)s1
InChIInChI=1S/C15H22N4O2S/c1-3-4-5-6-7-8-9-13-17-18-15(22-13)16-14(20)12-10-11(2)19-21-12/h10H,3-9H2,1-2H3,(H,16,18,20)
InChIKeyZXNVXAXIVMGVRZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.99
Rot. Bonds9

About 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide

3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide (PubChem CID 46551076) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide
PubChem CID46551076
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cc(C)no2)s1
InChIInChI=1S/C15H22N4O2S/c1-3-4-5-6-7-8-9-13-17-18-15(22-13)16-14(20)12-10-11(2)19-21-12/h10H,3-9H2,1-2H3,(H,16,18,20)
InChIKeyZXNVXAXIVMGVRZ-UHFFFAOYSA-N
XLogP3.99
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide (CID 46551076) is 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide is CCCCCCCCc1nnc(NC(=O)c2cc(C)no2)s1.
What is the InChIKey of 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is ZXNVXAXIVMGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-4-5-6-7-8-9-13-17-18-15(22-13)16-14(20)12-10-11(2)19-21-12/h10H,3-9H2,1-2H3,(H,16,18,20).
What are the key properties of 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide?
3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46551076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).