N-hexyl-3-methyl-1,2-thiazole-5-carboxamide

C11H18N2OS — CID 54406516

IUPACN-hexyl-3-methyl-1,2-thiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(C)ns1
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-7-12-11(14)10-8-9(2)13-15-10/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyVRBNSNRNLIIBCM-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.76
Rot. Bonds6

About N-hexyl-3-methyl-1,2-thiazole-5-carboxamide

N-hexyl-3-methyl-1,2-thiazole-5-carboxamide (PubChem CID 54406516) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is N-hexyl-3-methyl-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-hexyl-3-methyl-1,2-thiazole-5-carboxamide
PubChem CID54406516
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC NameN-hexyl-3-methyl-1,2-thiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(C)ns1
InChIInChI=1S/C11H18N2OS/c1-3-4-5-6-7-12-11(14)10-8-9(2)13-15-10/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyVRBNSNRNLIIBCM-UHFFFAOYSA-N
XLogP2.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.76
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 N-hexyl-3-methyl-1,2-thiazole-5-carboxamide?
The IUPAC name of N-hexyl-3-methyl-1,2-thiazole-5-carboxamide (CID 54406516) is N-hexyl-3-methyl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-hexyl-3-methyl-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-hexyl-3-methyl-1,2-thiazole-5-carboxamide is CCCCCCNC(=O)c1cc(C)ns1.
What is the InChIKey of N-hexyl-3-methyl-1,2-thiazole-5-carboxamide?
The InChIKey is VRBNSNRNLIIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-5-6-7-12-11(14)10-8-9(2)13-15-10/h8H,3-7H2,1-2H3,(H,12,14).
What are the key properties of N-hexyl-3-methyl-1,2-thiazole-5-carboxamide?
N-hexyl-3-methyl-1,2-thiazole-5-carboxamide has a molecular weight of 226.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-methyl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 54406516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).