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

C22H27FN4O3S — CID 42343612

IUPAC2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESC[C@@H](c1nccs1)N(C)C(=O)C[C@@]1(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/t15-,22-/m0/s1
InChIKeyCVEBFODCGGHVKK-NYHFZMIOSA-N
MW446.55 g/mol
LogP2.45
Rot. Bonds8

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

2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 42343612) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID42343612
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
SMILESC[C@@H](c1nccs1)N(C)C(=O)C[C@@]1(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/t15-,22-/m0/s1
InChIKeyCVEBFODCGGHVKK-NYHFZMIOSA-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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Related Compounds

2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42343610
N-[2-(diethylamino)ethyl]-2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45198189
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188
2-[(3S)-1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42274613
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42275647
N-methyl-2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42166097
2-[(3R)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]acetamide
CID 42437443
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 126463475
(3R)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 125160319
(3S)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-3-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 125167940
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide (CID 42343612) is 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide is C[C@@H](c1nccs1)N(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is CVEBFODCGGHVKK-NYHFZMIOSA-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/t15-,22-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide?
2-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-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-[(3S)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 42343612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).