3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

C18H13F6N5O3S2 — CID 121390615

About 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 121390615) has the molecular formula C18H13F6N5O3S2 and a molecular weight of 525.46 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
• PubChem CID: 121390615
• Molecular Formula: C18H13F6N5O3S2
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.04
• IUPAC Name: 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
• SMILES: CCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1C(=O)/N=c1/sc(C(F)(F)F)nn1C
• InChI: InChI=1S/C18H13F6N5O3S2/c1-3-34(31,32)12-6-9(11-7-10(4-5-25-11)17(19,20)21)8-26-13(12)14(30)27-16-29(2)28-15(33-16)18(22,23)24/h4-8H,3H2,1-2H3/b27-16+
• InChIKey: UQNSUUABSKWNID-JVWAILMASA-N
• XLogP: 3.51
• TPSA: 107.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?

The IUPAC name of 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (CID 121390615) is 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?

The canonical SMILES for 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1C(=O)/N=c1/sc(C(F)(F)F)nn1C.

What is the InChIKey of 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?

The InChIKey is UQNSUUABSKWNID-JVWAILMASA-N. The full InChI is InChI=1S/C18H13F6N5O3S2/c1-3-34(31,32)12-6-9(11-7-10(4-5-25-11)17(19,20)21)8-26-13(12)14(30)27-16-29(2)28-15(33-16)18(22,23)24/h4-8H,3H2,1-2H3/b27-16+.

What are the key properties of 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?

3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 525.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]-5-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 121390615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).