ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C32H29F3N8O3S — CID 142552812

About ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142552812) has the molecular formula C32H29F3N8O3S and a molecular weight of 662.70 g/mol. Its IUPAC name is ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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: ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142552812
• Molecular Formula: C32H29F3N8O3S
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.20
• IUPAC Name: ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CC.O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)sc2N2CCOCC2)o1
• InChI: InChI=1S/C30H23F3N8O3S.C2H6/c31-30(32,33)21-11-10-18(16-34-21)27-37-23(28(45-27)41-12-14-43-15-13-41)26-39-40-29(44-26)38-24-25(42)35-20-9-5-4-8-19(20)22(36-24)17-6-2-1-3-7-17;1-2/h1-11,16,24H,12-15H2,(H,35,42)(H,38,40);1-2H3
• InChIKey: ZUIOZMGFFPIJNS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142552812) is ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC.O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)sc2N2CCOCC2)o1.

What is the InChIKey of ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 ZUIOZMGFFPIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O3S.C2H6/c31-30(32,33)21-11-10-18(16-34-21)27-37-23(28(45-27)41-12-14-43-15-13-41)26-39-40-29(44-26)38-24-25(42)35-20-9-5-4-8-19(20)22(36-24)17-6-2-1-3-7-17;1-2/h1-11,16,24H,12-15H2,(H,35,42)(H,38,40);1-2H3.

What are the key properties of ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 662.70 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-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 142552812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).