3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide

C13H22N2OS — CID 67598955

IUPAC3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide
SMILESCCCCCC(C)C(C(N)=O)c1nc(C)cs1
InChIInChI=1S/C13H22N2OS/c1-4-5-6-7-9(2)11(12(14)16)13-15-10(3)8-17-13/h8-9,11H,4-7H2,1-3H3,(H2,14,16)
InChIKeyYRMRUJCKOGGZGX-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.24
Rot. Bonds7

About 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide

3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide (PubChem CID 67598955) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide
PubChem CID67598955
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide
SMILESCCCCCC(C)C(C(N)=O)c1nc(C)cs1
InChIInChI=1S/C13H22N2OS/c1-4-5-6-7-9(2)11(12(14)16)13-15-10(3)8-17-13/h8-9,11H,4-7H2,1-3H3,(H2,14,16)
InChIKeyYRMRUJCKOGGZGX-UHFFFAOYSA-N
XLogP3.24
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(4-methyl-1,3-thiazol-2-yl)octanamide?
The IUPAC name of 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide (CID 67598955) is 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide.
What is the SMILES notation for 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide?
The canonical SMILES for 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide is CCCCCC(C)C(C(N)=O)c1nc(C)cs1.
What is the InChIKey of 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide?
The InChIKey is YRMRUJCKOGGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-5-6-7-9(2)11(12(14)16)13-15-10(3)8-17-13/h8-9,11H,4-7H2,1-3H3,(H2,14,16).
What are the key properties of 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide?
3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide has a molecular weight of 254.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-1,3-thiazol-2-yl)octanamide is sourced from PubChem (CID 67598955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).