N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

C17H21N3O5S2 — CID 46969512

IUPACN-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2cnc(NC(C)=O)s2)cc1OC
InChIInChI=1S/C17H21N3O5S2/c1-11(21)19-17-18-10-16(26-17)27(22,23)20-8-4-5-13(20)12-6-7-14(24-2)15(9-12)25-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,19,21)
InChIKeySGBLEORVJFBVHK-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.64
Rot. Bonds6

About N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 46969512) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID46969512
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC NameN-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(C2CCCN2S(=O)(=O)c2cnc(NC(C)=O)s2)cc1OC
InChIInChI=1S/C17H21N3O5S2/c1-11(21)19-17-18-10-16(26-17)27(22,23)20-8-4-5-13(20)12-6-7-14(24-2)15(9-12)25-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,19,21)
InChIKeySGBLEORVJFBVHK-UHFFFAOYSA-N
XLogP2.64
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
N-[5-[2-[4-[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 118077639
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
N-[5-[[2-(4-chlorophenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1,3-thiazol-2-yl]acetamide
CID 122329642
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
N-[5-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 122267205
N-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 42560676
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
N-[5-[(2,4-dimethoxyphenyl)sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 39861071
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (CID 46969512) is N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is COc1ccc(C2CCCN2S(=O)(=O)c2cnc(NC(C)=O)s2)cc1OC.
What is the InChIKey of N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is SGBLEORVJFBVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-11(21)19-17-18-10-16(26-17)27(22,23)20-8-4-5-13(20)12-6-7-14(24-2)15(9-12)25-3/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,18,19,21).
What are the key properties of N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46969512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).