5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide

C36H29F3N10O6S2 — CID 131991793

IUPAC5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2csc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)no3)c2)cc(C(F)(F)F)n1)c1cc(-c2cccs2)on1
InChIInChI=1S/C36H29F3N10O6S2/c37-36(38,39)29-16-20(14-22(44-29)32(50)40-8-4-9-41-33(51)23-17-25(54-47-23)27-6-3-13-56-27)21-15-28(57-19-21)26-18-24(48-55-26)34(52)42-10-5-11-43-35(53)31-45-30-7-1-2-12-49(30)46-31/h1-3,6-7,12-19H,4-5,8-11H2,(H,40,50)(H,41,51)(H,42,52)(H,43,53)
InChIKeyUGAANBALTKUGFI-UHFFFAOYSA-N
MW818.82 g/mol
LogP5.34
Rot. Bonds15

About 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide

5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide (PubChem CID 131991793) has the molecular formula C36H29F3N10O6S2 and a molecular weight of 818.82 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide
PubChem CID131991793
Molecular FormulaC36H29F3N10O6S2
Molecular Weight818.82 g/mol
Exact Mass818.17
IUPAC Name5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2csc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)no3)c2)cc(C(F)(F)F)n1)c1cc(-c2cccs2)on1
InChIInChI=1S/C36H29F3N10O6S2/c37-36(38,39)29-16-20(14-22(44-29)32(50)40-8-4-9-41-33(51)23-17-25(54-47-23)27-6-3-13-56-27)21-15-28(57-19-21)26-18-24(48-55-26)34(52)42-10-5-11-43-35(53)31-45-30-7-1-2-12-49(30)46-31/h1-3,6-7,12-19H,4-5,8-11H2,(H,40,50)(H,41,51)(H,42,52)(H,43,53)
InChIKeyUGAANBALTKUGFI-UHFFFAOYSA-N
XLogP5.34
TPSA211.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.82
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide (CID 131991793) is 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide is O=C(NCCCNC(=O)c1cc(-c2csc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)no3)c2)cc(C(F)(F)F)n1)c1cc(-c2cccs2)on1.
What is the InChIKey of 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide?
The InChIKey is UGAANBALTKUGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N10O6S2/c37-36(38,39)29-16-20(14-22(44-29)32(50)40-8-4-9-41-33(51)23-17-25(54-47-23)27-6-3-13-56-27)21-15-28(57-19-21)26-18-24(48-55-26)34(52)42-10-5-11-43-35(53)31-45-30-7-1-2-12-49(30)46-31/h1-3,6-7,12-19H,4-5,8-11H2,(H,40,50)(H,41,51)(H,42,52)(H,43,53).
What are the key properties of 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide?
5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide has a molecular weight of 818.82 g/mol, XLogP of 5.34, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-[3-[[4-[5-[3-[3-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]-6-(trifluoromethyl)pyridine-2-carbonyl]amino]propyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 131991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).