4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one

C28H37N7O2SSi — CID 157227923

About 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one

4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one (PubChem CID 157227923) has the molecular formula C28H37N7O2SSi and a molecular weight of 563.80 g/mol. Its IUPAC name is 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one
• PubChem CID: 157227923
• Molecular Formula: C28H37N7O2SSi
• Molecular Weight: 563.80 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one
• SMILES: CC(=O)CCn1cc(-c2cnc3ccc(N(COCC[Si](C)(C)C)c4nnc(C5CCCC5)s4)nc3c2)cn1
• InChI: InChI=1S/C28H37N7O2SSi/c1-20(36)11-12-34-18-23(17-30-34)22-15-25-24(29-16-22)9-10-26(31-25)35(19-37-13-14-39(2,3)4)28-33-32-27(38-28)21-7-5-6-8-21/h9-10,15-18,21H,5-8,11-14,19H2,1-4H3
• InChIKey: PESCLLZSWBIMQG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 98.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one?

The IUPAC name of 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one (CID 157227923) is 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one.

What is the SMILES notation for 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one?

The canonical SMILES for 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one is CC(=O)CCn1cc(-c2cnc3ccc(N(COCC[Si](C)(C)C)c4nnc(C5CCCC5)s4)nc3c2)cn1.

What is the InChIKey of 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one?

The InChIKey is PESCLLZSWBIMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2SSi/c1-20(36)11-12-34-18-23(17-30-34)22-15-25-24(29-16-22)9-10-26(31-25)35(19-37-13-14-39(2,3)4)28-33-32-27(38-28)21-7-5-6-8-21/h9-10,15-18,21H,5-8,11-14,19H2,1-4H3.

What are the key properties of 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one?

4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one has a molecular weight of 563.80 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]butan-2-one is sourced from PubChem (CID 157227923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).