(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C26H21F3N6O3S — CID 134461684

About (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461684) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461684
• Molecular Formula: C26H21F3N6O3S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.13
• IUPAC Name: (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2)o1
• InChI: InChI=1S/C26H21F3N6O3S/c27-26(28,29)19-14-17(24(39-19)35-10-12-37-13-11-35)23-33-34-25(38-23)32-21-22(36)30-18-9-5-4-8-16(18)20(31-21)15-6-2-1-3-7-15/h1-9,14,21H,10-13H2,(H,30,36)(H,32,34)/t21-/m1/s1
• InChIKey: GVSXSBIGYGNEBW-OAQYLSRUSA-N
• XLogP: 4.88
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461684) is (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cc(C(F)(F)F)sc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is GVSXSBIGYGNEBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c27-26(28,29)19-14-17(24(39-19)35-10-12-37-13-11-35)23-33-34-25(38-23)32-21-22(36)30-18-9-5-4-8-16(18)20(31-21)15-6-2-1-3-7-15/h1-9,14,21H,10-13H2,(H,30,36)(H,32,34)/t21-/m1/s1.

What are the key properties of (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 554.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-morpholin-4-yl-5-(trifluoromethyl)thiophen-3-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).