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

C21H15ClFN5O4S — CID 175595814

IUPAC2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
SMILESCC(C#N)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C=C(N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H15ClFN5O4S/c1-11(8-24)19-26-27-20(32-19)14-6-17-18(7-15(14)23)33(30,31)10-16(25)21(29)28(17)9-12-2-4-13(22)5-3-12/h2-7,10-11H,9,25H2,1H3
InChIKeyDIPUNKFFFTXYHQ-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.28
Rot. Bonds4

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

2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile (PubChem CID 175595814) has the molecular formula C21H15ClFN5O4S and a molecular weight of 487.90 g/mol. Its IUPAC name is 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
PubChem CID175595814
Molecular FormulaC21H15ClFN5O4S
Molecular Weight487.90 g/mol
Exact Mass487.05
IUPAC Name2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
SMILESCC(C#N)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C=C(N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H15ClFN5O4S/c1-11(8-24)19-26-27-20(32-19)14-6-17-18(7-15(14)23)33(30,31)10-16(25)21(29)28(17)9-12-2-4-13(22)5-3-12/h2-7,10-11H,9,25H2,1H3
InChIKeyDIPUNKFFFTXYHQ-UHFFFAOYSA-N
XLogP3.28
TPSA143.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The IUPAC name of 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile (CID 175595814) is 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The canonical SMILES for 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile is CC(C#N)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C=C(N)C(=O)N3Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?
The InChIKey is DIPUNKFFFTXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O4S/c1-11(8-24)19-26-27-20(32-19)14-6-17-18(7-15(14)23)33(30,31)10-16(25)21(29)28(17)9-12-2-4-13(22)5-3-12/h2-7,10-11H,9,25H2,1H3.
What are the key properties of 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile?
2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile has a molecular weight of 487.90 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile is sourced from PubChem (CID 175595814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).