methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate

C29H25F2N5O4S — CID 167061346

About methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 167061346) has the molecular formula C29H25F2N5O4S and a molecular weight of 577.61 g/mol. Its IUPAC name is methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 167061346
• Molecular Formula: C29H25F2N5O4S
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.16
• IUPAC Name: methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate
• SMILES: COC(=O)Cc1csc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)n1
• InChI: InChI=1S/C29H25F2N5O4S/c1-15-27(16(2)40-34-15)17-7-10-23-22(11-17)33-28(36(23)29-32-18(14-41-29)12-26(38)39-3)24-5-4-6-25(37)35(24)19-8-9-20(30)21(31)13-19/h7-11,13-14,24H,4-6,12H2,1-3H3/t24-/m0/s1
• InChIKey: NBDONTFWZRGFKY-DEOSSOPVSA-N
• XLogP: 6.01
• TPSA: 103.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate (CID 167061346) is methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(-n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)n1.

What is the InChIKey of methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate?

The InChIKey is NBDONTFWZRGFKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25F2N5O4S/c1-15-27(16(2)40-34-15)17-7-10-23-22(11-17)33-28(36(23)29-32-18(14-41-29)12-26(38)39-3)24-5-4-6-25(37)35(24)19-8-9-20(30)21(31)13-19/h7-11,13-14,24H,4-6,12H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate?

methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 577.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 167061346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).