5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid

C20H23N5O2S — CID 58706934

About 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid

5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid (PubChem CID 58706934) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid
• PubChem CID: 58706934
• Molecular Formula: C20H23N5O2S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.16
• IUPAC Name: 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid
• SMILES: Cc1ccnc(Nc2cccc(-c3cnc(N(C)CCCCC(=O)O)s3)n2)c1
• InChI: InChI=1S/C20H23N5O2S/c1-14-9-10-21-18(12-14)24-17-7-5-6-15(23-17)16-13-22-20(28-16)25(2)11-4-3-8-19(26)27/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,26,27)(H,21,23,24)
• InChIKey: AEDXCLCRIHPPDL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?

The IUPAC name of 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid (CID 58706934) is 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid.

What is the SMILES notation for 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?

The canonical SMILES for 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid is Cc1ccnc(Nc2cccc(-c3cnc(N(C)CCCCC(=O)O)s3)n2)c1.

What is the InChIKey of 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?

The InChIKey is AEDXCLCRIHPPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-9-10-21-18(12-14)24-17-7-5-6-15(23-17)16-13-22-20(28-16)25(2)11-4-3-8-19(26)27/h5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H,26,27)(H,21,23,24).

What are the key properties of 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?

5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 58706934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).