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

C26H27N3O4S — CID 88910948

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 88910948) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 88910948
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccccc1[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C26H27N3O4S/c1-16-4-2-3-5-19(16)23(29-11-8-18(30)14-29)22-13-27-25(34-22)28-24(31)26(9-10-26)17-6-7-20-21(12-17)33-15-32-20/h2-7,12-13,18,23,30H,8-11,14-15H2,1H3,(H,27,28,31)/t18-,23-/m1/s1
• InChIKey: KQIYNKFEZBASOK-WZONZLPQSA-N
• XLogP: 4.01
• 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	477.59
LogP ≤ 5	4.01
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-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 88910948) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)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-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccccc1[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)N1CC[C@@H](O)C1.

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

The InChIKey is KQIYNKFEZBASOK-WZONZLPQSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16-4-2-3-5-19(16)23(29-11-8-18(30)14-29)22-13-27-25(34-22)28-24(31)26(9-10-26)17-6-7-20-21(12-17)33-15-32-20/h2-7,12-13,18,23,30H,8-11,14-15H2,1H3,(H,27,28,31)/t18-,23-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.01, 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-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 88910948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).