3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid

C25H23ClN6O2S2 — CID 68552738

About 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid

3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid (PubChem CID 68552738) has the molecular formula C25H23ClN6O2S2 and a molecular weight of 539.09 g/mol. Its IUPAC name is 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid
• PubChem CID: 68552738
• Molecular Formula: C25H23ClN6O2S2
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.10
• IUPAC Name: 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid
• SMILES: N#Cc1c(NCCC(=O)O)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1
• InChI: InChI=1S/C25H23ClN6O2S2/c26-17-6-4-16(5-7-17)24-30-18(14-35-24)15-36-25-20(13-28)22(32-10-2-1-3-11-32)19(12-27)23(31-25)29-9-8-21(33)34/h4-7,14H,1-3,8-11,15H2,(H,29,31)(H,33,34)
• InChIKey: LKSMPNRNKHCUCV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid (CID 68552738) is 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid is N#Cc1c(NCCC(=O)O)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1.

What is the InChIKey of 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid?

The InChIKey is LKSMPNRNKHCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S2/c26-17-6-4-16(5-7-17)24-30-18(14-35-24)15-36-25-20(13-28)22(32-10-2-1-3-11-32)19(12-27)23(31-25)29-9-8-21(33)34/h4-7,14H,1-3,8-11,15H2,(H,29,31)(H,33,34).

What are the key properties of 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid?

3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid has a molecular weight of 539.09 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 68552738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).