3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H51ClFN9O6S — CID 176735173

About 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176735173) has the molecular formula C48H51ClFN9O6S and a molecular weight of 936.51 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176735173
• Molecular Formula: C48H51ClFN9O6S
• Molecular Weight: 936.51 g/mol
• Exact Mass: 935.34
• IUPAC Name: 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(/N=C(/C2=C(N)CCN(C(=O)c3cc4cc([C@H]5CCOC(C)(C)C5)ccc4n3[C@@]3(c4noc(=O)[nH]4)C[C@@H]3C)[C@H]2C)n2ccn(-c3ccc4c(c3Cl)CN=[S@]4(C)=O)c2=O)cc(C)c1F
• InChI: InChI=1S/C48H51ClFN9O6S/c1-25-18-32(19-26(2)41(25)50)53-42(58-16-15-57(46(58)62)36-10-11-38-33(40(36)49)24-52-66(38,7)63)39-28(4)56(14-12-34(39)51)43(60)37-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(37)48(22-27(48)3)44-54-45(61)65-55-44/h8-11,15-16,18-21,27-28,30H,12-14,17,22-24,51H2,1-7H3,(H,54,55,61)/b53-42-/t27-,28-,30-,48-,66+/m0/s1
• InChIKey: XTWJAOVXPTTWQQ-GSBIXIKQSA-N
• XLogP: 7.83
• TPSA: 188.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.51
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176735173) is 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(/N=C(/C2=C(N)CCN(C(=O)c3cc4cc([C@H]5CCOC(C)(C)C5)ccc4n3[C@@]3(c4noc(=O)[nH]4)C[C@@H]3C)[C@H]2C)n2ccn(-c3ccc4c(c3Cl)CN=[S@]4(C)=O)c2=O)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is XTWJAOVXPTTWQQ-GSBIXIKQSA-N. The full InChI is InChI=1S/C48H51ClFN9O6S/c1-25-18-32(19-26(2)41(25)50)53-42(58-16-15-57(46(58)62)36-10-11-38-33(40(36)49)24-52-66(38,7)63)39-28(4)56(14-12-34(39)51)43(60)37-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(37)48(22-27(48)3)44-54-45(61)65-55-44/h8-11,15-16,18-21,27-28,30H,12-14,17,22-24,51H2,1-7H3,(H,54,55,61)/b53-42-/t27-,28-,30-,48-,66+/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 936.51 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(6S)-4-amino-5-[C-[3-[(1R)-4-chloro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxoimidazol-1-yl]-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176735173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).