(3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol

C25H26ClN3O3S — CID 126487129

About (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol

(3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol (PubChem CID 126487129) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol
• PubChem CID: 126487129
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol
• SMILES: O[C@@H]1CCN(C(Cc2ccccc2Cl)c2cnc(NC3(c4ccc5c(c4)OCO5)CC3)s2)C1
• InChI: InChI=1S/C25H26ClN3O3S/c26-19-4-2-1-3-16(19)11-20(29-10-7-18(30)14-29)23-13-27-24(33-23)28-25(8-9-25)17-5-6-21-22(12-17)32-15-31-21/h1-6,12-13,18,20,30H,7-11,14-15H2,(H,27,28)/t18-,20?/m1/s1
• InChIKey: BWIAGZDWXAEBHK-QSVWIEALSA-N
• XLogP: 4.98
• TPSA: 66.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol (CID 126487129) is (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol is O[C@@H]1CCN(C(Cc2ccccc2Cl)c2cnc(NC3(c4ccc5c(c4)OCO5)CC3)s2)C1.

What is the InChIKey of (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol?

The InChIKey is BWIAGZDWXAEBHK-QSVWIEALSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c26-19-4-2-1-3-16(19)11-20(29-10-7-18(30)14-29)23-13-27-24(33-23)28-25(8-9-25)17-5-6-21-22(12-17)32-15-31-21/h1-6,12-13,18,20,30H,7-11,14-15H2,(H,27,28)/t18-,20?/m1/s1.

What are the key properties of (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol?

(3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol has a molecular weight of 484.02 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 126487129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).