(3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C21H16F6N4O5S — CID 171573562

About (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573562) has the molecular formula C21H16F6N4O5S and a molecular weight of 550.44 g/mol. Its IUPAC name is (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 171573562
• Molecular Formula: C21H16F6N4O5S
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.07
• IUPAC Name: (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(CC(F)(F)F)o3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C21H16F6N4O5S/c22-20(23,24)8-17-29-30-18(35-17)12-3-6-16-15(7-12)31(19(32)14(28)10-37(16,33)34)9-11-1-4-13(5-2-11)36-21(25,26)27/h1-7,14H,8-10,28H2/t14-/m0/s1
• InChIKey: ZCHRCKIPYAZEFN-AWEZNQCLSA-N
• XLogP: 3.39
• TPSA: 128.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573562) is (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(CC(F)(F)F)o3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

What is the InChIKey of (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is ZCHRCKIPYAZEFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16F6N4O5S/c22-20(23,24)8-17-29-30-18(35-17)12-3-6-16-15(7-12)31(19(32)14(28)10-37(16,33)34)9-11-1-4-13(5-2-11)36-21(25,26)27/h1-7,14H,8-10,28H2/t14-/m0/s1.

What are the key properties of (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 550.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1,1-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).