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

C28H26F3N5O7S2 — CID 170786067

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

(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 170786067) has the molecular formula C28H26F3N5O7S2 and a molecular weight of 665.67 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 170786067
• Molecular Formula: C28H26F3N5O7S2
• Molecular Weight: 665.67 g/mol
• Exact Mass: 665.12
• IUPAC Name: (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: CC(C)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)S(C)(=O)=O
• InChI: InChI=1S/C28H26F3N5O7S2/c1-27(2,44(3,38)39)26-35-34-24(42-26)18-8-11-23-22(12-18)36(25(37)20(32)15-45(23,40)41)14-16-4-6-17(7-5-16)21-10-9-19(13-33-21)43-28(29,30)31/h4-13,20H,14-15,32H2,1-3H3/t20-/m0/s1
• InChIKey: PQJKKZIURFEDBO-FQEVSTJZSA-N
• XLogP: 3.62
• TPSA: 175.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 170786067) is (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

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

The canonical SMILES for (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)S(C)(=O)=O.

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

The InChIKey is PQJKKZIURFEDBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F3N5O7S2/c1-27(2,44(3,38)39)26-35-34-24(42-26)18-8-11-23-22(12-18)36(25(37)20(32)15-45(23,40)41)14-16-4-6-17(7-5-16)21-10-9-19(13-33-21)43-28(29,30)31/h4-13,20H,14-15,32H2,1-3H3/t20-/m0/s1.

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

(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 665.67 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 170786067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).