(3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C31H25FN8O2S — CID 155139868

About (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155139868) has the molecular formula C31H25FN8O2S and a molecular weight of 592.66 g/mol. Its IUPAC name is (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 155139868
• Molecular Formula: C31H25FN8O2S
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.18
• IUPAC Name: (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CCC3)sc2-c2cnc(C3CC3)nc2)o1
• InChI: InChI=1S/C31H25FN8O2S/c32-21-11-5-10-20-22(16-6-2-1-3-7-16)35-27(28(41)36-23(20)21)38-31-40-39-29(42-31)24-25(43-30(37-24)18-8-4-9-18)19-14-33-26(34-15-19)17-12-13-17/h1-3,5-7,10-11,14-15,17-18,27H,4,8-9,12-13H2,(H,36,41)(H,38,40)/t27-/m1/s1
• InChIKey: BMVYJQOKMKFLET-HHHXNRCGSA-N
• XLogP: 6.16
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155139868) is (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3CCC3)sc2-c2cnc(C3CC3)nc2)o1.

What is the InChIKey of (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is BMVYJQOKMKFLET-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H25FN8O2S/c32-21-11-5-10-20-22(16-6-2-1-3-7-16)35-27(28(41)36-23(20)21)38-31-40-39-29(42-31)24-25(43-30(37-24)18-8-4-9-18)19-14-33-26(34-15-19)17-12-13-17/h1-3,5-7,10-11,14-15,17-18,27H,4,8-9,12-13H2,(H,36,41)(H,38,40)/t27-/m1/s1.

What are the key properties of (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 592.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155139868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).