(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C24H24F4N4O5S — CID 164873923

IUPAC(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)C(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C24H24F4N4O5S/c1-23(2,3)22-31-30-19(36-22)14-6-9-18-17(10-14)32(20(33)16(29)12-38(18,34)35)11-13-4-7-15(8-5-13)37-24(27,28)21(25)26/h4-10,16,21H,11-12,29H2,1-3H3/t16-/m0/s1
InChIKeyOSZHDOQYGZDHKM-INIZCTEOSA-N
MW556.54 g/mol
LogP3.92
Rot. Bonds6

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164873923) has the molecular formula C24H24F4N4O5S and a molecular weight of 556.54 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164873923
Molecular FormulaC24H24F4N4O5S
Molecular Weight556.54 g/mol
Exact Mass556.14
IUPAC Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)C(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1
InChIInChI=1S/C24H24F4N4O5S/c1-23(2,3)22-31-30-19(36-22)14-6-9-18-17(10-14)32(20(33)16(29)12-38(18,34)35)11-13-4-7-15(8-5-13)37-24(27,28)21(25)26/h4-10,16,21H,11-12,29H2,1-3H3/t16-/m0/s1
InChIKeyOSZHDOQYGZDHKM-INIZCTEOSA-N
XLogP3.92
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164873923) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(C)c1nnc(-c2ccc3c(c2)N(Cc2ccc(OC(F)(F)C(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1.
What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is OSZHDOQYGZDHKM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F4N4O5S/c1-23(2,3)22-31-30-19(36-22)14-6-9-18-17(10-14)32(20(33)16(29)12-38(18,34)35)11-13-4-7-15(8-5-13)37-24(27,28)21(25)26/h4-10,16,21H,11-12,29H2,1-3H3/t16-/m0/s1.
What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 556.54 g/mol, XLogP of 3.92, 6 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-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164873923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).