N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24F3N5OS2 — CID 16543542

IUPACN-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(C(F)(F)F)n3C)n2)cc1
InChIInChI=1S/C21H24F3N5OS2/c1-3-4-5-6-7-14-8-10-15(11-9-14)16-12-31-19(25-16)26-17(30)13-32-20-28-27-18(29(20)2)21(22,23)24/h8-12H,3-7,13H2,1-2H3,(H,25,26,30)
InChIKeyVTOWVVLPNUIYQG-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.81
Rot. Bonds10

About N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16543542) has the molecular formula C21H24F3N5OS2 and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16543542
Molecular FormulaC21H24F3N5OS2
Molecular Weight483.59 g/mol
Exact Mass483.14
IUPAC NameN-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(C(F)(F)F)n3C)n2)cc1
InChIInChI=1S/C21H24F3N5OS2/c1-3-4-5-6-7-14-8-10-15(11-9-14)16-12-31-19(25-16)26-17(30)13-32-20-28-27-18(29(20)2)21(22,23)24/h8-12H,3-7,13H2,1-2H3,(H,25,26,30)
InChIKeyVTOWVVLPNUIYQG-UHFFFAOYSA-N
XLogP5.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16543542) is N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCc1ccc(-c2csc(NC(=O)CSc3nnc(C(F)(F)F)n3C)n2)cc1.
What is the InChIKey of N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VTOWVVLPNUIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5OS2/c1-3-4-5-6-7-14-8-10-15(11-9-14)16-12-31-19(25-16)26-17(30)13-32-20-28-27-18(29(20)2)21(22,23)24/h8-12H,3-7,13H2,1-2H3,(H,25,26,30).
What are the key properties of N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.59 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16543542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).