1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C31H37Cl2N3O4SSi — CID 58048513

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58048513) has the molecular formula C31H37Cl2N3O4SSi and a molecular weight of 646.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58048513
• Molecular Formula: C31H37Cl2N3O4SSi
• Molecular Weight: 646.71 g/mol
• Exact Mass: 645.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCN([C@H](c2ccc(Cl)c(Cl)c2)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)C1
• InChI: InChI=1S/C31H37Cl2N3O4SSi/c1-30(2,3)42(4,5)40-21-10-13-36(17-21)27(19-6-8-22(32)23(33)14-19)26-16-34-29(41-26)35-28(37)31(11-12-31)20-7-9-24-25(15-20)39-18-38-24/h6-9,14-16,21,27H,10-13,17-18H2,1-5H3,(H,34,35,37)/t21-,27-/m1/s1
• InChIKey: YAZAEYFSOGVVBN-JIPXPUAJSA-N
• XLogP: 8.03
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58048513) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)(C)[Si](C)(C)O[C@@H]1CCN([C@H](c2ccc(Cl)c(Cl)c2)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)C1.

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

The InChIKey is YAZAEYFSOGVVBN-JIPXPUAJSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4SSi/c1-30(2,3)42(4,5)40-21-10-13-36(17-21)27(19-6-8-22(32)23(33)14-19)26-16-34-29(41-26)35-28(37)31(11-12-31)20-7-9-24-25(15-20)39-18-38-24/h6-9,14-16,21,27H,10-13,17-18H2,1-5H3,(H,34,35,37)/t21-,27-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 646.71 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).