1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone

C28H41N7O2SSi — CID 123800305

About 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone

1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 123800305) has the molecular formula C28H41N7O2SSi and a molecular weight of 567.84 g/mol. Its IUPAC name is 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 123800305
• Molecular Formula: C28H41N7O2SSi
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(Nc2cnc3ccc(N(COCC[Si](C)(C)C)c4nnc(C5CCCC5)s4)nc3c2)C1
• InChI: InChI=1S/C28H41N7O2SSi/c1-20(36)34-13-7-10-22(18-34)30-23-16-25-24(29-17-23)11-12-26(31-25)35(19-37-14-15-39(2,3)4)28-33-32-27(38-28)21-8-5-6-9-21/h11-12,16-17,21-22,30H,5-10,13-15,18-19H2,1-4H3
• InChIKey: CIVARUJFRNUMGK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone (CID 123800305) is 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Nc2cnc3ccc(N(COCC[Si](C)(C)C)c4nnc(C5CCCC5)s4)nc3c2)C1.

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

The InChIKey is CIVARUJFRNUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2SSi/c1-20(36)34-13-7-10-22(18-34)30-23-16-25-24(29-17-23)11-12-26(31-25)35(19-37-14-15-39(2,3)4)28-33-32-27(38-28)21-8-5-6-9-21/h11-12,16-17,21-22,30H,5-10,13-15,18-19H2,1-4H3.

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

1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 567.84 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-(2-trimethylsilylethoxymethyl)amino]-1,5-naphthyridin-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 123800305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).