(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C24H24ClN5O4S — CID 171573527

IUPAC(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CC5(CCC5)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H24ClN5O4S/c25-17-5-2-15(3-6-17)11-30-19-10-16(4-7-20(19)35(32,33)12-18(26)22(30)31)21-27-28-23(34-21)29-13-24(14-29)8-1-9-24/h2-7,10,18H,1,8-9,11-14,26H2/t18-/m0/s1
InChIKeyFSPCUYZEOCULRD-SFHVURJKSA-N
MW514.01 g/mol
LogP3.03
Rot. Bonds4

About (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573527) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573527
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC Name(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CC5(CCC5)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H24ClN5O4S/c25-17-5-2-15(3-6-17)11-30-19-10-16(4-7-20(19)35(32,33)12-18(26)22(30)31)21-27-28-23(34-21)29-13-24(14-29)8-1-9-24/h2-7,10,18H,1,8-9,11-14,26H2/t18-/m0/s1
InChIKeyFSPCUYZEOCULRD-SFHVURJKSA-N
XLogP3.03
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-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-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573527) is (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CC5(CCC5)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is FSPCUYZEOCULRD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c25-17-5-2-15(3-6-17)11-30-19-10-16(4-7-20(19)35(32,33)12-18(26)22(30)31)21-27-28-23(34-21)29-13-24(14-29)8-1-9-24/h2-7,10,18H,1,8-9,11-14,26H2/t18-/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 514.01 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).