2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide

C20H25FN4OS — CID 95093302

About 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide

2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 95093302) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
• PubChem CID: 95093302
• Molecular Formula: C20H25FN4OS
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.17
• IUPAC Name: 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2cc(N3C[C@@H](C)C[C@H](C)C3)ncn2)c(F)c1
• InChI: InChI=1S/C20H25FN4OS/c1-13-4-5-17(16(21)7-13)24-19(26)11-27-20-8-18(22-12-23-20)25-9-14(2)6-15(3)10-25/h4-5,7-8,12,14-15H,6,9-11H2,1-3H3,(H,24,26)/t14-,15-/m0/s1
• InChIKey: YKCIQQNSJVYFIY-GJZGRUSLSA-N
• XLogP: 4.14
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide (CID 95093302) is 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2cc(N3C[C@@H](C)C[C@H](C)C3)ncn2)c(F)c1.

What is the InChIKey of 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?

The InChIKey is YKCIQQNSJVYFIY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-13-4-5-17(16(21)7-13)24-19(26)11-27-20-8-18(22-12-23-20)25-9-14(2)6-15(3)10-25/h4-5,7-8,12,14-15H,6,9-11H2,1-3H3,(H,24,26)/t14-,15-/m0/s1.

What are the key properties of 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide?

2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 388.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 95093302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).