5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide

C13H18F3N3O2S — CID 126826310

IUPAC5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCNC(=O)C(F)(F)F)ns1
InChIInChI=1S/C13H18F3N3O2S/c1-9-8-10(19-22-9)11(20)17-6-4-2-3-5-7-18-12(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,21)
InChIKeyUHLRWHHPZZJGAU-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.42
Rot. Bonds8

About 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide

5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide (PubChem CID 126826310) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide
PubChem CID126826310
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCNC(=O)C(F)(F)F)ns1
InChIInChI=1S/C13H18F3N3O2S/c1-9-8-10(19-22-9)11(20)17-6-4-2-3-5-7-18-12(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,21)
InChIKeyUHLRWHHPZZJGAU-UHFFFAOYSA-N
XLogP2.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide (CID 126826310) is 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide is Cc1cc(C(=O)NCCCCCCNC(=O)C(F)(F)F)ns1.
What is the InChIKey of 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide?
The InChIKey is UHLRWHHPZZJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-9-8-10(19-22-9)11(20)17-6-4-2-3-5-7-18-12(21)13(14,15)16/h8H,2-7H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide?
5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide has a molecular weight of 337.37 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 126826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).