N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide

C19H22ClN7OS — CID 153459187

About N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide

N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 153459187) has the molecular formula C19H22ClN7OS and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide
• PubChem CID: 153459187
• Molecular Formula: C19H22ClN7OS
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide
• SMILES: CC(=O)NC1C2CCC1CN(c1nnc(-c3cnc(Cl)cc3N[C@H](C)C#N)s1)C2
• InChI: InChI=1S/C19H22ClN7OS/c1-10(6-21)23-15-5-16(20)22-7-14(15)18-25-26-19(29-18)27-8-12-3-4-13(9-27)17(12)24-11(2)28/h5,7,10,12-13,17H,3-4,8-9H2,1-2H3,(H,22,23)(H,24,28)/t10-,12?,13?,17?/m1/s1
• InChIKey: UPRHJWPTCYOIES-SMWJCDJGSA-N
• XLogP: 2.93
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
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 N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide?

The IUPAC name of N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 153459187) is N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide.

What is the SMILES notation for N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide?

The canonical SMILES for N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide is CC(=O)NC1C2CCC1CN(c1nnc(-c3cnc(Cl)cc3N[C@H](C)C#N)s1)C2.

What is the InChIKey of N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide?

The InChIKey is UPRHJWPTCYOIES-SMWJCDJGSA-N. The full InChI is InChI=1S/C19H22ClN7OS/c1-10(6-21)23-15-5-16(20)22-7-14(15)18-25-26-19(29-18)27-8-12-3-4-13(9-27)17(12)24-11(2)28/h5,7,10,12-13,17H,3-4,8-9H2,1-2H3,(H,22,23)(H,24,28)/t10-,12?,13?,17?/m1/s1.

What are the key properties of N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide?

N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 153459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).