2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

C22H27FN4O3S — CID 45196790

IUPAC2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(c1nccs1)N(C)C(=O)CC1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C22H27FN4O3S/c1-15(20-24-8-11-31-20)26(4)18(28)13-22(16-6-5-7-17(23)12-16)14-19(29)27(21(22)30)10-9-25(2)3/h5-8,11-12,15H,9-10,13-14H2,1-4H3
InChIKeyCVEBFODCGGHVKK-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.45
Rot. Bonds8

About 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 45196790) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID45196790
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(c1nccs1)N(C)C(=O)CC1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C22H27FN4O3S/c1-15(20-24-8-11-31-20)26(4)18(28)13-22(16-6-5-7-17(23)12-16)14-19(29)27(21(22)30)10-9-25(2)3/h5-8,11-12,15H,9-10,13-14H2,1-4H3
InChIKeyCVEBFODCGGHVKK-UHFFFAOYSA-N
XLogP2.45
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide (CID 45196790) is 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide is CC(c1nccs1)N(C)C(=O)CC1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is CVEBFODCGGHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-15(20-24-8-11-31-20)26(4)18(28)13-22(16-6-5-7-17(23)12-16)14-19(29)27(21(22)30)10-9-25(2)3/h5-8,11-12,15H,9-10,13-14H2,1-4H3.
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide?
2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 45196790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).