1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C25H24ClN3O4S — CID 86621212

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 86621212) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-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-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 86621212
• Molecular Formula: C25H24ClN3O4S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CCC[C@H]2O)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H24ClN3O4S/c26-17-5-2-1-4-16(17)22(29-11-3-6-21(29)30)20-13-27-24(34-20)28-23(31)25(9-10-25)15-7-8-18-19(12-15)33-14-32-18/h1-2,4-5,7-8,12-13,21-22,30H,3,6,9-11,14H2,(H,27,28,31)/t21-,22+/m1/s1
• InChIKey: CQDOBHIAXQUDCL-YADHBBJMSA-N
• XLogP: 4.70
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-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-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 86621212) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-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-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-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-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CCC[C@H]2O)s1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is CQDOBHIAXQUDCL-YADHBBJMSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c26-17-5-2-1-4-16(17)22(29-11-3-6-21(29)30)20-13-27-24(34-20)28-23(31)25(9-10-25)15-7-8-18-19(12-15)33-14-32-18/h1-2,4-5,7-8,12-13,21-22,30H,3,6,9-11,14H2,(H,27,28,31)/t21-,22+/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 498.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 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-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86621212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).