2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide

C19H24ClN7O2S — CID 156514361

About 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide

2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide (PubChem CID 156514361) has the molecular formula C19H24ClN7O2S and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide.

Molecular Properties

• Compound Name: 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide
• PubChem CID: 156514361
• Molecular Formula: C19H24ClN7O2S
• Molecular Weight: 449.97 g/mol
• Exact Mass: 449.14
• IUPAC Name: 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide
• SMILES: CC(=O)NC1[C@@H]2CC[C@H]1CN(c1nnc(-c3cnc(Cl)cc3NC(C)C(N)=O)s1)C2
• InChI: InChI=1S/C19H24ClN7O2S/c1-9(17(21)29)23-14-5-15(20)22-6-13(14)18-25-26-19(30-18)27-7-11-3-4-12(8-27)16(11)24-10(2)28/h5-6,9,11-12,16H,3-4,7-8H2,1-2H3,(H2,21,29)(H,22,23)(H,24,28)/t9?,11-,12+,16?
• InChIKey: NZOVYVSFKXHREH-HXYAAYMISA-N
• XLogP: 1.89
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.97
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide?

The IUPAC name of 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide (CID 156514361) is 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide.

What is the SMILES notation for 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide?

The canonical SMILES for 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide is CC(=O)NC1[C@@H]2CC[C@H]1CN(c1nnc(-c3cnc(Cl)cc3NC(C)C(N)=O)s1)C2.

What is the InChIKey of 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide?

The InChIKey is NZOVYVSFKXHREH-HXYAAYMISA-N. The full InChI is InChI=1S/C19H24ClN7O2S/c1-9(17(21)29)23-14-5-15(20)22-6-13(14)18-25-26-19(30-18)27-7-11-3-4-12(8-27)16(11)24-10(2)28/h5-6,9,11-12,16H,3-4,7-8H2,1-2H3,(H2,21,29)(H,22,23)(H,24,28)/t9?,11-,12+,16?.

What are the key properties of 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide?

2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide has a molecular weight of 449.97 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide is sourced from PubChem (CID 156514361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).