N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

C22H28N2O3S — CID 24613715

IUPACN-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCOc1cccc(C2CCCN2C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c1
InChIInChI=1S/C22H28N2O3S/c1-14-12-18(23-21(26)22(2,3)4)28-19(14)20(25)24-11-7-10-17(24)15-8-6-9-16(13-15)27-5/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H,23,26)
InChIKeyXCWOJZMOZUMPJG-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.03
Rot. Bonds4

About N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (PubChem CID 24613715) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
PubChem CID24613715
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCOc1cccc(C2CCCN2C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c1
InChIInChI=1S/C22H28N2O3S/c1-14-12-18(23-21(26)22(2,3)4)28-19(14)20(25)24-11-7-10-17(24)15-8-6-9-16(13-15)27-5/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H,23,26)
InChIKeyXCWOJZMOZUMPJG-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
(3-aminothiophen-2-yl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 61111484
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
(2-iodophenyl)-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51929591
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
furan-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 60716835
N-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987034
N-[4-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 55552482

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (CID 24613715) is N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is COc1cccc(C2CCCN2C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)c1.
What is the InChIKey of N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The InChIKey is XCWOJZMOZUMPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-14-12-18(23-21(26)22(2,3)4)28-19(14)20(25)24-11-7-10-17(24)15-8-6-9-16(13-15)27-5/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H,23,26).
What are the key properties of N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide has a molecular weight of 400.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24613715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).