2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide

C25H24N4O3S — CID 40843366

IUPAC2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C25H24N4O3S/c30-24(28-25-27-20(15-33-25)18-13-26-19-5-2-1-4-17(18)19)14-29-9-3-6-21(29)16-7-8-22-23(12-16)32-11-10-31-22/h1-2,4-5,7-8,12-13,15,21,26H,3,6,9-11,14H2,(H,27,28,30)/t21-/m1/s1
InChIKeyZNXSZOVSAJCIBI-OAQYLSRUSA-N
MW460.56 g/mol
LogP4.84
Rot. Bonds5

About 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 40843366) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID40843366
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C25H24N4O3S/c30-24(28-25-27-20(15-33-25)18-13-26-19-5-2-1-4-17(18)19)14-29-9-3-6-21(29)16-7-8-22-23(12-16)32-11-10-31-22/h1-2,4-5,7-8,12-13,15,21,26H,3,6,9-11,14H2,(H,27,28,30)/t21-/m1/s1
InChIKeyZNXSZOVSAJCIBI-OAQYLSRUSA-N
XLogP4.84
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 2566619
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 78826332
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175752
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone
CID 17421277
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98600763
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 51535850

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide (CID 40843366) is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide is O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZNXSZOVSAJCIBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(28-25-27-20(15-33-25)18-13-26-19-5-2-1-4-17(18)19)14-29-9-3-6-21(29)16-7-8-22-23(12-16)32-11-10-31-22/h1-2,4-5,7-8,12-13,15,21,26H,3,6,9-11,14H2,(H,27,28,30)/t21-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide?
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 40843366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).