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

C28H35N5O5S — CID 171774039

IUPAC(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOC1CCN(c2ccc(CN3C(=O)[C@@H](N)CS(=O)(=O)c4ccc(-c5nnc(C(C)(C)C)o5)cc43)cc2)CC1
InChIInChI=1S/C28H35N5O5S/c1-28(2,3)27-31-30-25(38-27)19-7-10-24-23(15-19)33(26(34)22(29)17-39(24,35)36)16-18-5-8-20(9-6-18)32-13-11-21(37-4)12-14-32/h5-10,15,21-22H,11-14,16-17,29H2,1-4H3/t22-/m0/s1
InChIKeyXGBNXYOAEKSHCY-QFIPXVFZSA-N
MW553.69 g/mol
LogP3.30
Rot. Bonds5

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

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171774039) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171774039
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOC1CCN(c2ccc(CN3C(=O)[C@@H](N)CS(=O)(=O)c4ccc(-c5nnc(C(C)(C)C)o5)cc43)cc2)CC1
InChIInChI=1S/C28H35N5O5S/c1-28(2,3)27-31-30-25(38-27)19-7-10-24-23(15-19)33(26(34)22(29)17-39(24,35)36)16-18-5-8-20(9-6-18)32-13-11-21(37-4)12-14-32/h5-10,15,21-22H,11-14,16-17,29H2,1-4H3/t22-/m0/s1
InChIKeyXGBNXYOAEKSHCY-QFIPXVFZSA-N
XLogP3.30
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171774039) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is COC1CCN(c2ccc(CN3C(=O)[C@@H](N)CS(=O)(=O)c4ccc(-c5nnc(C(C)(C)C)o5)cc43)cc2)CC1.
What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is XGBNXYOAEKSHCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-28(2,3)27-31-30-25(38-27)19-7-10-24-23(15-19)33(26(34)22(29)17-39(24,35)36)16-18-5-8-20(9-6-18)32-13-11-21(37-4)12-14-32/h5-10,15,21-22H,11-14,16-17,29H2,1-4H3/t22-/m0/s1.
What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 553.69 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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)-5-[[4-(4-methoxypiperidin-1-yl)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171774039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).