(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide

C25H33ClN4O2S — CID 174224285

About (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide (PubChem CID 174224285) has the molecular formula C25H33ClN4O2S and a molecular weight of 489.09 g/mol. Its IUPAC name is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide
• PubChem CID: 174224285
• Molecular Formula: C25H33ClN4O2S
• Molecular Weight: 489.09 g/mol
• Exact Mass: 488.20
• IUPAC Name: (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CCC2)s1
• InChI: InChI=1S/C25H33ClN4O2S/c1-16-21(13-19(26)14-27-16)28-17(2)23-10-11-24(33-23)30(15-31)22(12-18-6-3-4-7-18)25(32)29-20-8-5-9-20/h10-11,13-15,17-18,20,22,28H,3-9,12H2,1-2H3,(H,29,32)/t17-,22-/m0/s1
• InChIKey: AQICCOJFAWHNSL-JTSKRJEESA-N
• XLogP: 5.86
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.09
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide?

The IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide (CID 174224285) is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide.

What is the SMILES notation for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide?

The canonical SMILES for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC2CCC2)s1.

What is the InChIKey of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide?

The InChIKey is AQICCOJFAWHNSL-JTSKRJEESA-N. The full InChI is InChI=1S/C25H33ClN4O2S/c1-16-21(13-19(26)14-27-16)28-17(2)23-10-11-24(33-23)30(15-31)22(12-18-6-3-4-7-18)25(32)29-20-8-5-9-20/h10-11,13-15,17-18,20,22,28H,3-9,12H2,1-2H3,(H,29,32)/t17-,22-/m0/s1.

What are the key properties of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide?

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide has a molecular weight of 489.09 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-N-cyclobutyl-3-cyclopentylpropanamide is sourced from PubChem (CID 174224285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).