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

C29H25F3N6O5S — CID 176890638

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

3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 176890638) has the molecular formula C29H25F3N6O5S and a molecular weight of 626.62 g/mol. Its IUPAC name is 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 176890638
• Molecular Formula: C29H25F3N6O5S
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.16
• IUPAC Name: 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile
• SMILES: CC(C)(C#N)Cc1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
• InChI: InChI=1S/C29H25F3N6O5S/c1-28(2,16-33)12-25-36-37-26(42-25)19-7-10-24-23(11-19)38(27(39)21(34)15-44(24,40)41)14-17-3-5-18(6-4-17)22-9-8-20(13-35-22)43-29(30,31)32/h3-11,13,21H,12,14-15,34H2,1-2H3/t21-/m0/s1
• InChIKey: SVFPUYUXDOZMQW-NRFANRHFSA-N
• XLogP: 4.44
• TPSA: 165.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile (CID 176890638) is 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile.

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

The canonical SMILES for 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1nnc(-c2ccc3c(c2)N(Cc2ccc(-c4ccc(OC(F)(F)F)cn4)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.

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

The InChIKey is SVFPUYUXDOZMQW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25F3N6O5S/c1-28(2,16-33)12-25-36-37-26(42-25)19-7-10-24-23(11-19)38(27(39)21(34)15-44(24,40)41)14-17-3-5-18(6-4-17)22-9-8-20(13-35-22)43-29(30,31)32/h3-11,13,21H,12,14-15,34H2,1-2H3/t21-/m0/s1.

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

3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 626.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 176890638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).