2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C26H23F3N5O7S3- — CID 90056900

About 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90056900) has the molecular formula C26H23F3N5O7S3- and a molecular weight of 670.69 g/mol. Its IUPAC name is 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056900
• Molecular Formula: C26H23F3N5O7S3-
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.07
• IUPAC Name: 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• SMILES: O=C1CCN(C(=O)c2cccc(-c3ccc4nc(C(c5nnc(CNS(=O)[O-])o5)S(=O)(=O)CCC(F)(F)F)sc4c3)c2)CC1
• InChI: InChI=1S/C26H24F3N5O7S3/c27-26(28,29)8-11-44(39,40)22(23-33-32-21(41-23)14-30-43(37)38)24-31-19-5-4-16(13-20(19)42-24)15-2-1-3-17(12-15)25(36)34-9-6-18(35)7-10-34/h1-5,12-13,22,30H,6-11,14H2,(H,37,38)/p-1
• InChIKey: DPZNRZJGDCJEOV-UHFFFAOYSA-M
• XLogP: 3.49
• TPSA: 175.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90056900) is 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is O=C1CCN(C(=O)c2cccc(-c3ccc4nc(C(c5nnc(CNS(=O)[O-])o5)S(=O)(=O)CCC(F)(F)F)sc4c3)c2)CC1.

What is the InChIKey of 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The InChIKey is DPZNRZJGDCJEOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24F3N5O7S3/c27-26(28,29)8-11-44(39,40)22(23-33-32-21(41-23)14-30-43(37)38)24-31-19-5-4-16(13-20(19)42-24)15-2-1-3-17(12-15)25(36)34-9-6-18(35)7-10-34/h1-5,12-13,22,30H,6-11,14H2,(H,37,38)/p-1.

What are the key properties of 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 670.69 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(4-oxopiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).