N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide

C21H24N4O3S — CID 170694276

About N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 170694276) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
• PubChem CID: 170694276
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
• SMILES: CSc1cc(OCC2CCOCC2)cc(-c2c[nH]c3cnc(NC(C)=O)cc23)n1
• InChI: InChI=1S/C21H24N4O3S/c1-13(26)24-20-9-16-17(10-22-19(16)11-23-20)18-7-15(8-21(25-18)29-2)28-12-14-3-5-27-6-4-14/h7-11,14,22H,3-6,12H2,1-2H3,(H,23,24,26)
• InChIKey: IESPSQJMOBVWRT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The IUPAC name of N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 170694276) is N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.

What is the SMILES notation for N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The canonical SMILES for N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is CSc1cc(OCC2CCOCC2)cc(-c2c[nH]c3cnc(NC(C)=O)cc23)n1.

What is the InChIKey of N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The InChIKey is IESPSQJMOBVWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(26)24-20-9-16-17(10-22-19(16)11-23-20)18-7-15(8-21(25-18)29-2)28-12-14-3-5-27-6-4-14/h7-11,14,22H,3-6,12H2,1-2H3,(H,23,24,26).

What are the key properties of N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?

N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-methylsulfanyl-4-(oxan-4-ylmethoxy)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 170694276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).