N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide

C26H30ClN5O3SSi — CID 86637740

About N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide (PubChem CID 86637740) has the molecular formula C26H30ClN5O3SSi and a molecular weight of 556.16 g/mol. Its IUPAC name is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide
• PubChem CID: 86637740
• Molecular Formula: C26H30ClN5O3SSi
• Molecular Weight: 556.16 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2cccnc2NC(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C26H30ClN5O3SSi/c1-26(2,3)37(4,5)35-16-15-32(17-28)19-10-8-18(9-11-19)30-24(33)20-7-6-14-29-23(20)31-25(34)21-12-13-22(27)36-21/h6-14H,15-16H2,1-5H3,(H,30,33)(H,29,31,34)
• InChIKey: OPKWAEPRHVAJNA-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.16
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide (CID 86637740) is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide is CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2cccnc2NC(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide?

The InChIKey is OPKWAEPRHVAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3SSi/c1-26(2,3)37(4,5)35-16-15-32(17-28)19-10-8-18(9-11-19)30-24(33)20-7-6-14-29-23(20)31-25(34)21-12-13-22(27)36-21/h6-14H,15-16H2,1-5H3,(H,30,33)(H,29,31,34).

What are the key properties of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide?

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide has a molecular weight of 556.16 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]-2-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 86637740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).