3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide

C27H34Cl2N4O2SSi — CID 69078066

About 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide

3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide (PubChem CID 69078066) has the molecular formula C27H34Cl2N4O2SSi and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide
• PubChem CID: 69078066
• Molecular Formula: C27H34Cl2N4O2SSi
• Molecular Weight: 577.65 g/mol
• Exact Mass: 576.15
• IUPAC Name: 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide
• SMILES: CC(C)(C)[Si](C)(C)OC1CCN(c2ncc(C=C(C#N)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)s2)C1
• InChI: InChI=1S/C27H34Cl2N4O2SSi/c1-27(2,3)37(4,5)35-21-11-12-32(17-21)26-31-15-22(36-26)13-19(14-30)25(34)33(20-9-10-20)16-18-7-6-8-23(28)24(18)29/h6-8,13,15,20-21H,9-12,16-17H2,1-5H3
• InChIKey: GNCHQMQMEWBLBN-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide?

The IUPAC name of 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide (CID 69078066) is 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide.

What is the SMILES notation for 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide?

The canonical SMILES for 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide is CC(C)(C)[Si](C)(C)OC1CCN(c2ncc(C=C(C#N)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)s2)C1.

What is the InChIKey of 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide?

The InChIKey is GNCHQMQMEWBLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O2SSi/c1-27(2,3)37(4,5)35-21-11-12-32(17-21)26-31-15-22(36-26)13-19(14-30)25(34)33(20-9-10-20)16-18-7-6-8-23(28)24(18)29/h6-8,13,15,20-21H,9-12,16-17H2,1-5H3.

What are the key properties of 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide?

3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide has a molecular weight of 577.65 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 69078066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).