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

C23H20F3N5O5S — CID 171573555

IUPAC2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C23H20F3N5O5S/c1-22(2,12-27)21-30-29-19(35-21)14-5-8-18-17(9-14)31(20(32)16(28)11-37(18,33)34)10-13-3-6-15(7-4-13)36-23(24,25)26/h3-9,16H,10-11,28H2,1-2H3/t16-/m0/s1
InChIKeyWDLKNBWYSKPYEF-INIZCTEOSA-N
MW535.50 g/mol
LogP3.08
Rot. Bonds5

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

2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 171573555) has the molecular formula C23H20F3N5O5S and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
PubChem CID171573555
Molecular FormulaC23H20F3N5O5S
Molecular Weight535.50 g/mol
Exact Mass535.11
IUPAC Name2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C23H20F3N5O5S/c1-22(2,12-27)21-30-29-19(35-21)14-5-8-18-17(9-14)31(20(32)16(28)11-37(18,33)34)10-13-3-6-15(7-4-13)36-23(24,25)26/h3-9,16H,10-11,28H2,1-2H3/t16-/m0/s1
InChIKeyWDLKNBWYSKPYEF-INIZCTEOSA-N
XLogP3.08
TPSA152.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 171573555) is 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is WDLKNBWYSKPYEF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20F3N5O5S/c1-22(2,12-27)21-30-29-19(35-21)14-5-8-18-17(9-14)31(20(32)16(28)11-37(18,33)34)10-13-3-6-15(7-4-13)36-23(24,25)26/h3-9,16H,10-11,28H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 535.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 171573555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).