3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H11F4N5O3S — CID 155191827

About 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155191827) has the molecular formula C18H11F4N5O3S and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 155191827
• Molecular Formula: C18H11F4N5O3S
• Molecular Weight: 453.38 g/mol
• Exact Mass: 453.05
• IUPAC Name: 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(NCc2cscn2)c1=O
• InChI: InChI=1S/C18H11F4N5O3S/c19-11-3-8(1-2-10(11)16-26-17(30-27-16)18(20,21)22)4-23-12-13(15(29)14(12)28)24-5-9-6-31-7-25-9/h1-3,6-7,23-24H,4-5H2
• InChIKey: NJNWKFRKGWLUAM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 155191827) is 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(NCc2cscn2)c1=O.

What is the InChIKey of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is NJNWKFRKGWLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O3S/c19-11-3-8(1-2-10(11)16-26-17(30-27-16)18(20,21)22)4-23-12-13(15(29)14(12)28)24-5-9-6-31-7-25-9/h1-3,6-7,23-24H,4-5H2.

What are the key properties of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione?

3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 453.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,3-thiazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).