1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

C18H18F3N7O3S — CID 118640261

IUPAC1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C18H18F3N7O3S/c19-18(20,21)31-12-5-3-4-11(8-12)9-14(29)23-17-26-25-15(32-17)6-1-2-7-28-10-13(16(22)30)24-27-28/h3-5,8,10H,1-2,6-7,9H2,(H2,22,30)(H,23,26,29)
InChIKeyCJZIPPULVBAHKM-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.33
Rot. Bonds10

About 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide

1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640261) has the molecular formula C18H18F3N7O3S and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
PubChem CID118640261
Molecular FormulaC18H18F3N7O3S
Molecular Weight469.45 g/mol
Exact Mass469.11
IUPAC Name1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C18H18F3N7O3S/c19-18(20,21)31-12-5-3-4-11(8-12)9-14(29)23-17-26-25-15(32-17)6-1-2-7-28-10-13(16(22)30)24-27-28/h3-5,8,10H,1-2,6-7,9H2,(H2,22,30)(H,23,26,29)
InChIKeyCJZIPPULVBAHKM-UHFFFAOYSA-N
XLogP2.33
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 157
CID 118640266
US10344025, Example 526
CID 118640645
US10344025, Example 527
CID 118646689
US10344025, Example 1
CID 118627275
US10344025, Example 397
CID 118627356
US10344025, Example 22
CID 118627369
US10344025, Example 2
CID 118640260
US10344025, Example 19
CID 118640271
US10344025, Example 160
CID 118640304
US10344025, Example 11
CID 118640313
US10344025, Example 10
CID 118640314
US10344025, Example 204
CID 118640347

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640261) is 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is NC(=O)c1cn(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
The InChIKey is CJZIPPULVBAHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O3S/c19-18(20,21)31-12-5-3-4-11(8-12)9-14(29)23-17-26-25-15(32-17)6-1-2-7-28-10-13(16(22)30)24-27-28/h3-5,8,10H,1-2,6-7,9H2,(H2,22,30)(H,23,26,29).
What are the key properties of 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?
1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).