6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one

C26H21F3N6O3S — CID 147187787

About 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one

6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one (PubChem CID 147187787) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one.

Molecular Properties

• Compound Name: 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one
• PubChem CID: 147187787
• Molecular Formula: C26H21F3N6O3S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.13
• IUPAC Name: 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one
• SMILES: O=C1Cc2ccsc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
• InChI: InChI=1S/C26H21F3N6O3S/c27-26(28,29)17-13-18(35-7-9-37-10-8-35)21(30-14-17)24-33-34-25(38-24)32-23-19(36)12-16-6-11-39-22(16)20(31-23)15-4-2-1-3-5-15/h1-6,11,13-14,23H,7-10,12H2,(H,32,34)
• InChIKey: CAVIJQKCZDLBAW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one?

The IUPAC name of 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one (CID 147187787) is 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one.

What is the SMILES notation for 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one?

The canonical SMILES for 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one is O=C1Cc2ccsc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.

What is the InChIKey of 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one?

The InChIKey is CAVIJQKCZDLBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c27-26(28,29)17-13-18(35-7-9-37-10-8-35)21(30-14-17)24-33-34-25(38-24)32-23-19(36)12-16-6-11-39-22(16)20(31-23)15-4-2-1-3-5-15/h1-6,11,13-14,23H,7-10,12H2,(H,32,34).

What are the key properties of 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one?

6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one has a molecular weight of 554.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-8-phenyl-4,6-dihydrothieno[2,3-c]azepin-5-one is sourced from PubChem (CID 147187787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).