2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H18N4O2S — CID 2216801

About 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2216801) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 2216801
• Molecular Formula: C17H18N4O2S
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.12
• IUPAC Name: 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1
• InChI: InChI=1S/C17H18N4O2S/c1-11-7-15(21-23-11)20-16(22)10-24-17-13(9-18)8-12-5-3-2-4-6-14(12)19-17/h7-8H,2-6,10H2,1H3,(H,20,21,22)
• InChIKey: IEWDISXALSAZQR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2216801) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1.

What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is IEWDISXALSAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-7-15(21-23-11)20-16(22)10-24-17-13(9-18)8-12-5-3-2-4-6-14(12)19-17/h7-8H,2-6,10H2,1H3,(H,20,21,22).

What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2216801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).