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

C24H20F3N7O3S — CID 145236371

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

(3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236371) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145236371
• Molecular Formula: C24H20F3N7O3S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.13
• IUPAC Name: (3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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(C2=C(N3CCOC3)SC(C(F)(F)F)N2)o1
• InChI: InChI=1S/C24H20F3N7O3S/c25-24(26,27)22-30-17(21(38-22)34-10-11-36-12-34)20-32-33-23(37-20)31-18-19(35)28-15-9-5-4-8-14(15)16(29-18)13-6-2-1-3-7-13/h1-9,18,22,30H,10-12H2,(H,28,35)(H,31,33)/t18-,22?/m1/s1
• InChIKey: YHPDVCCAUDPFJK-ZZWBGTBQSA-N
• XLogP: 3.44
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236371) is (3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-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(C2=C(N3CCOC3)SC(C(F)(F)F)N2)o1.

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

The InChIKey is YHPDVCCAUDPFJK-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c25-24(26,27)22-30-17(21(38-22)34-10-11-36-12-34)20-32-33-23(37-20)31-18-19(35)28-15-9-5-4-8-14(15)16(29-18)13-6-2-1-3-7-13/h1-9,18,22,30H,10-12H2,(H,28,35)(H,31,33)/t18-,22?/m1/s1.

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

(3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 543.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).