N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C21H24F3N7O3S — CID 118627347

IUPACN-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H24F3N7O3S/c1-34-10-8-25-19(33)20-29-28-17(35-20)7-2-3-9-31-13-16(27-30-31)18(32)26-12-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyLNBGLDNUKOVJEB-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.48
Rot. Bonds12

About N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118627347) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118627347
Molecular FormulaC21H24F3N7O3S
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC NameN-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H24F3N7O3S/c1-34-10-8-25-19(33)20-29-28-17(35-20)7-2-3-9-31-13-16(27-30-31)18(32)26-12-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyLNBGLDNUKOVJEB-UHFFFAOYSA-N
XLogP2.48
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-2-phenyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 44448881
US10344025, Example 121
CID 118640338
US10344025, Example 503
CID 118640466
US10344025, Example 508
CID 118640468
US10344025, Example 509
CID 118640470
US10344025, Example 510
CID 118640471
US10344025, Example 119
CID 118640553
US10344025, Example 120
CID 118640554
US10344025, Example 165
CID 118640565
US10344025, Example 209
CID 118640573
US10344025, Example 220
CID 118640586
US10344025, Example 221
CID 118640589

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118627347) is N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)c1nnc(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LNBGLDNUKOVJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-34-10-8-25-19(33)20-29-28-17(35-20)7-2-3-9-31-13-16(27-30-31)18(32)26-12-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,25,33)(H,26,32).
What are the key properties of N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118627347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).