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

C22H20ClF2N5O5S — CID 164874370

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClF2N5O5S/c23-15-4-1-13(2-5-15)10-30-17-9-14(3-6-18(17)36(32,33)11-16(26)20(30)31)19-27-28-21(35-19)29-7-8-34-22(24,25)12-29/h1-6,9,16H,7-8,10-12,26H2/t16-/m0/s1
InChIKeyCGKGNQKNRDMWLN-INIZCTEOSA-N
MW539.95 g/mol
LogP2.47
Rot. Bonds4

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164874370) has the molecular formula C22H20ClF2N5O5S and a molecular weight of 539.95 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164874370
Molecular FormulaC22H20ClF2N5O5S
Molecular Weight539.95 g/mol
Exact Mass539.08
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClF2N5O5S/c23-15-4-1-13(2-5-15)10-30-17-9-14(3-6-18(17)36(32,33)11-16(26)20(30)31)19-27-28-21(35-19)29-7-8-34-22(24,25)12-29/h1-6,9,16H,7-8,10-12,26H2/t16-/m0/s1
InChIKeyCGKGNQKNRDMWLN-INIZCTEOSA-N
XLogP2.47
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.95
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164874370) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is CGKGNQKNRDMWLN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClF2N5O5S/c23-15-4-1-13(2-5-15)10-30-17-9-14(3-6-18(17)36(32,33)11-16(26)20(30)31)19-27-28-21(35-19)29-7-8-34-22(24,25)12-29/h1-6,9,16H,7-8,10-12,26H2/t16-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 539.95 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164874370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).