(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C22H24FN5O5S — CID 169274350

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 169274350) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 169274350
• Molecular Formula: C22H24FN5O5S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.15
• IUPAC Name: (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: COc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4nnc(C(C)(C)C)o4)cc32)cn1
• InChI: InChI=1S/C22H24FN5O5S/c1-22(2,3)21-27-26-19(33-21)13-7-16-17(8-14(13)23)34(30,31)11-15(24)20(29)28(16)10-12-5-6-18(32-4)25-9-12/h5-9,15H,10-11,24H2,1-4H3/t15-/m0/s1
• InChIKey: SWFWHXKWVXJTKW-HNNXBMFYSA-N
• XLogP: 2.22
• TPSA: 141.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 169274350) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is COc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3cc(F)c(-c4nnc(C(C)(C)C)o4)cc32)cn1.

What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is SWFWHXKWVXJTKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c1-22(2,3)21-27-26-19(33-21)13-7-16-17(8-14(13)23)34(30,31)11-15(24)20(29)28(16)10-12-5-6-18(32-4)25-9-12/h5-9,15H,10-11,24H2,1-4H3/t15-/m0/s1.

What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-5-[(6-methoxy-3-pyridinyl)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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 489.53 g/mol, XLogP of 2.22, 4 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)-8-fluoro-5-[(6-methoxy-3-pyridinyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 169274350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).