2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole

C24H26N6O7S3 — CID 122658084

About 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole

2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 122658084) has the molecular formula C24H26N6O7S3 and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
• PubChem CID: 122658084
• Molecular Formula: C24H26N6O7S3
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.10
• IUPAC Name: 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
• SMILES: CS(=O)(=O)C(c1nnc(CNNS(=O)O)o1)c1nc2ccc(-c3cccc(C(=O)N4CCC(O)CC4)c3)cc2s1
• InChI: InChI=1S/C24H26N6O7S3/c1-40(35,36)21(22-28-27-20(37-22)13-25-29-39(33)34)23-26-18-6-5-15(12-19(18)38-23)14-3-2-4-16(11-14)24(32)30-9-7-17(31)8-10-30/h2-6,11-12,17,21,25,29,31H,7-10,13H2,1H3,(H,33,34)
• InChIKey: RVNGMDIAXWHEAY-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 187.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole (CID 122658084) is 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole is CS(=O)(=O)C(c1nnc(CNNS(=O)O)o1)c1nc2ccc(-c3cccc(C(=O)N4CCC(O)CC4)c3)cc2s1.

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

The InChIKey is RVNGMDIAXWHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O7S3/c1-40(35,36)21(22-28-27-20(37-22)13-25-29-39(33)34)23-26-18-6-5-15(12-19(18)38-23)14-3-2-4-16(11-14)24(32)30-9-7-17(31)8-10-30/h2-6,11-12,17,21,25,29,31H,7-10,13H2,1H3,(H,33,34).

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

2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 606.71 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122658084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).