1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C33H39ClFN3O5SSi — CID 87709789

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 87709789) has the molecular formula C33H39ClFN3O5SSi and a molecular weight of 672.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 87709789
• Molecular Formula: C33H39ClFN3O5SSi
• Molecular Weight: 672.30 g/mol
• Exact Mass: 671.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(C)CC(=O)[Si](C)(C)O[C@@H]1CCN([C@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccc(F)cc2Cl)C1
• InChI: InChI=1S/C33H39ClFN3O5SSi/c1-32(2,3)16-28(39)45(4,5)43-22-10-13-38(18-22)29(23-8-7-21(35)15-24(23)34)27-17-36-31(44-27)37-30(40)33(11-12-33)20-6-9-25-26(14-20)42-19-41-25/h6-9,14-15,17,22,29H,10-13,16,18-19H2,1-5H3,(H,36,37,40)/t22-,29+/m1/s1
• InChIKey: GTCCIJTUAFNCQA-MNNSJKJDSA-N
• XLogP: 7.26
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.30
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 87709789) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)(C)CC(=O)[Si](C)(C)O[C@@H]1CCN([C@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccc(F)cc2Cl)C1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is GTCCIJTUAFNCQA-MNNSJKJDSA-N. The full InChI is InChI=1S/C33H39ClFN3O5SSi/c1-32(2,3)16-28(39)45(4,5)43-22-10-13-38(18-22)29(23-8-7-21(35)15-24(23)34)27-17-36-31(44-27)37-30(40)33(11-12-33)20-6-9-25-26(14-20)42-19-41-25/h6-9,14-15,17,22,29H,10-13,16,18-19H2,1-5H3,(H,36,37,40)/t22-,29+/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 672.30 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 87709789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).