3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one

C23H25FN6OS — CID 154974600

About 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one

3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 154974600) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one
• PubChem CID: 154974600
• Molecular Formula: C23H25FN6OS
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.18
• IUPAC Name: 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one
• SMILES: Cc1cc(-c2ccc([C@H](C)Nc3ncnc(N4C(=O)SCC4C(C)C)n3)nc2)ccc1F
• InChI: InChI=1S/C23H25FN6OS/c1-13(2)20-11-32-23(31)30(20)22-27-12-26-21(29-22)28-15(4)19-8-6-17(10-25-19)16-5-7-18(24)14(3)9-16/h5-10,12-13,15,20H,11H2,1-4H3,(H,26,27,28,29)/t15-,20?/m0/s1
• InChIKey: SKUCYBMDIYNFLW-OOJLDXBWSA-N
• XLogP: 5.25
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one?

The IUPAC name of 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one (CID 154974600) is 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one.

What is the SMILES notation for 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one?

The canonical SMILES for 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one is Cc1cc(-c2ccc([C@H](C)Nc3ncnc(N4C(=O)SCC4C(C)C)n3)nc2)ccc1F.

What is the InChIKey of 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one?

The InChIKey is SKUCYBMDIYNFLW-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-13(2)20-11-32-23(31)30(20)22-27-12-26-21(29-22)28-15(4)19-8-6-17(10-25-19)16-5-7-18(24)14(3)9-16/h5-10,12-13,15,20H,11H2,1-4H3,(H,26,27,28,29)/t15-,20?/m0/s1.

What are the key properties of 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one?

3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 452.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]amino]-1,3,5-triazin-2-yl]-4-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 154974600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).