N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide

C22H17FN8O4S2 — CID 72947548

About N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide

N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 72947548) has the molecular formula C22H17FN8O4S2 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 72947548
• Molecular Formula: C22H17FN8O4S2
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.08
• IUPAC Name: N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide
• SMILES: NS(=O)(=O)NCc1nnc(C(NC(=O)c2cccnc2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1
• InChI: InChI=1S/C22H17FN8O4S2/c23-17-6-4-13(10-26-17)12-3-5-15-16(8-12)36-22(28-15)19(29-20(32)14-2-1-7-25-9-14)21-31-30-18(35-21)11-27-37(24,33)34/h1-10,19,27H,11H2,(H,29,32)(H2,24,33,34)
• InChIKey: UMWPONZYXGMPRG-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide (CID 72947548) is N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide is NS(=O)(=O)NCc1nnc(C(NC(=O)c2cccnc2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)o1.

What is the InChIKey of N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide?

The InChIKey is UMWPONZYXGMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O4S2/c23-17-6-4-13(10-26-17)12-3-5-15-16(8-12)36-22(28-15)19(29-20(32)14-2-1-7-25-9-14)21-31-30-18(35-21)11-27-37(24,33)34/h1-10,19,27H,11H2,(H,29,32)(H2,24,33,34).

What are the key properties of N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide?

N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 72947548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).