N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide

C25H24N6OS — CID 58670195

About N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide

N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide (PubChem CID 58670195) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
• PubChem CID: 58670195
• Molecular Formula: C25H24N6OS
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2c(C#N)c(NCC(C)C)nc(SCc3cccnc3)c2C#N)cc1
• InChI: InChI=1S/C25H24N6OS/c1-16(2)13-29-24-21(11-26)23(19-6-8-20(9-7-19)30-17(3)32)22(12-27)25(31-24)33-15-18-5-4-10-28-14-18/h4-10,14,16H,13,15H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: OZIPLDBADCIYNU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide?

The IUPAC name of N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide (CID 58670195) is N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide?

The canonical SMILES for N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2c(C#N)c(NCC(C)C)nc(SCc3cccnc3)c2C#N)cc1.

What is the InChIKey of N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide?

The InChIKey is OZIPLDBADCIYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16(2)13-29-24-21(11-26)23(19-6-8-20(9-7-19)30-17(3)32)22(12-27)25(31-24)33-15-18-5-4-10-28-14-18/h4-10,14,16H,13,15H2,1-3H3,(H,29,31)(H,30,32).

What are the key properties of N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide?

N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide has a molecular weight of 456.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 58670195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).