5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide

C12H20N2OS — CID 59842126

IUPAC5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)CCCCc1cnc(C(N)=O)s1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)7-5-4-6-9-8-14-11(16-9)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15)
InChIKeyTTZVNZYHTQBBRR-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.00
Rot. Bonds5

About 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide

5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide (PubChem CID 59842126) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide
PubChem CID59842126
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)CCCCc1cnc(C(N)=O)s1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)7-5-4-6-9-8-14-11(16-9)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15)
InChIKeyTTZVNZYHTQBBRR-UHFFFAOYSA-N
XLogP3.00
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.00
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 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide (CID 59842126) is 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide is CC(C)(C)CCCCc1cnc(C(N)=O)s1.
What is the InChIKey of 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide?
The InChIKey is TTZVNZYHTQBBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-12(2,3)7-5-4-6-9-8-14-11(16-9)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15).
What are the key properties of 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide?
5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide has a molecular weight of 240.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethylhexyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 59842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).