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

C23H22ClF2N5O5S — CID 171573599

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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(C(F)F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H22ClF2N5O5S/c24-15-4-1-13(2-5-15)10-31-17-9-14(3-6-19(17)37(33,34)12-16(27)22(31)32)21-28-29-23(36-21)30-7-8-35-18(11-30)20(25)26/h1-6,9,16,18,20H,7-8,10-12,27H2/t16-,18?/m0/s1
InChIKeyHJVFATFLCCRXIH-ATNAJCNCSA-N
MW553.98 g/mol
LogP2.51
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573599) has the molecular formula C23H22ClF2N5O5S and a molecular weight of 553.98 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573599
Molecular FormulaC23H22ClF2N5O5S
Molecular Weight553.98 g/mol
Exact Mass553.10
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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(C(F)F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H22ClF2N5O5S/c24-15-4-1-13(2-5-15)10-31-17-9-14(3-6-19(17)37(33,34)12-16(27)22(31)32)21-28-29-23(36-21)30-7-8-35-18(11-30)20(25)26/h1-6,9,16,18,20H,7-8,10-12,27H2/t16-,18?/m0/s1
InChIKeyHJVFATFLCCRXIH-ATNAJCNCSA-N
XLogP2.51
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573599) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-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(C(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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is HJVFATFLCCRXIH-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H22ClF2N5O5S/c24-15-4-1-13(2-5-15)10-31-17-9-14(3-6-19(17)37(33,34)12-16(27)22(31)32)21-28-29-23(36-21)30-7-8-35-18(11-30)20(25)26/h1-6,9,16,18,20H,7-8,10-12,27H2/t16-,18?/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[2-(difluoromethyl)morpholin-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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 553.98 g/mol, XLogP of 2.51, 5 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-(difluoromethyl)morpholin-4-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).