methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate

C25H24ClF3N6O6S — CID 169274315

About methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate

methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 169274315) has the molecular formula C25H24ClF3N6O6S and a molecular weight of 629.02 g/mol. Its IUPAC name is methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 169274315
• Molecular Formula: C25H24ClF3N6O6S
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.11
• IUPAC Name: methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COC(=O)N1CC(Nc2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC(F)(F)C1
• InChI: InChI=1S/C25H24ClF3N6O6S/c1-40-24(37)34-10-15(8-25(28,29)12-34)31-23-33-32-21(41-23)16-6-19-20(7-17(16)27)42(38,39)11-18(30)22(36)35(19)9-13-2-4-14(26)5-3-13/h2-7,15,18H,8-12,30H2,1H3,(H,31,33)/t15?,18-/m0/s1
• InChIKey: UZDOTILETSZDEU-PKHIMPSTSA-N
• XLogP: 3.06
• TPSA: 160.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 169274315) is methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate is COC(=O)N1CC(Nc2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC(F)(F)C1.

What is the InChIKey of methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is UZDOTILETSZDEU-PKHIMPSTSA-N. The full InChI is InChI=1S/C25H24ClF3N6O6S/c1-40-24(37)34-10-15(8-25(28,29)12-34)31-23-33-32-21(41-23)16-6-19-20(7-17(16)27)42(38,39)11-18(30)22(36)35(19)9-13-2-4-14(26)5-3-13/h2-7,15,18H,8-12,30H2,1H3,(H,31,33)/t15?,18-/m0/s1.

What are the key properties of methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 629.02 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 169274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).