5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine

C28H39N7OSSi — CID 90287996

About 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine

5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 90287996) has the molecular formula C28H39N7OSSi and a molecular weight of 549.82 g/mol. Its IUPAC name is 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 90287996
• Molecular Formula: C28H39N7OSSi
• Molecular Weight: 549.82 g/mol
• Exact Mass: 549.27
• IUPAC Name: 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine
• SMILES: CCCc1nn(C)cc1-c1cnc2ccc(N(COCC[Si](C)(C)C)c3nnc(C4CCCC4)s3)nc2c1
• InChI: InChI=1S/C28H39N7OSSi/c1-6-9-23-22(18-34(2)33-23)21-16-25-24(29-17-21)12-13-26(30-25)35(19-36-14-15-38(3,4)5)28-32-31-27(37-28)20-10-7-8-11-20/h12-13,16-18,20H,6-11,14-15,19H2,1-5H3
• InChIKey: KKBNKHTUMZBYNH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 81.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
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 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine (CID 90287996) is 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine is CCCc1nn(C)cc1-c1cnc2ccc(N(COCC[Si](C)(C)C)c3nnc(C4CCCC4)s3)nc2c1.

What is the InChIKey of 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?

The InChIKey is KKBNKHTUMZBYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7OSSi/c1-6-9-23-22(18-34(2)33-23)21-16-25-24(29-17-21)12-13-26(30-25)35(19-36-14-15-38(3,4)5)28-32-31-27(37-28)20-10-7-8-11-20/h12-13,16-18,20H,6-11,14-15,19H2,1-5H3.

What are the key properties of 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?

5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 549.82 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-N-[7-(1-methyl-3-propylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90287996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).