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

C31H29FN8O3S — CID 142552900

About ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142552900) has the molecular formula C31H29FN8O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142552900
• Molecular Formula: C31H29FN8O3S
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.21
• IUPAC Name: ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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(F)cn3)sc2N2CCOCC2)o1
• InChI: InChI=1S/C29H23FN8O3S.C2H6/c30-18-10-11-21(31-16-18)27-34-23(28(42-27)38-12-14-40-15-13-38)26-36-37-29(41-26)35-24-25(39)32-20-9-5-4-8-19(20)22(33-24)17-6-2-1-3-7-17;1-2/h1-11,16,24H,12-15H2,(H,32,39)(H,35,37);1-2H3
• InChIKey: CBBKMQRCYNHDIK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142552900) is ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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(F)cn3)sc2N2CCOCC2)o1.

What is the InChIKey of ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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 CBBKMQRCYNHDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O3S.C2H6/c30-18-10-11-21(31-16-18)27-34-23(28(42-27)38-12-14-40-15-13-38)26-36-37-29(41-26)35-24-25(39)32-20-9-5-4-8-19(20)22(33-24)17-6-2-1-3-7-17;1-2/h1-11,16,24H,12-15H2,(H,32,39)(H,35,37);1-2H3.

What are the key properties of ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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 612.69 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-4-yl-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 142552900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).