5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide

C24H33N3O3S — CID 55522094

IUPAC5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1sc(NC(=O)C(C)(C)C)cc1C)N1CCCC1
InChIInChI=1S/C24H33N3O3S/c1-16-14-20(26-23(29)24(2,3)4)31-21(16)22(28)25-15-18(27-12-8-9-13-27)17-10-6-7-11-19(17)30-5/h6-7,10-11,14,18H,8-9,12-13,15H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVXIBENLPKKXKDW-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.62
Rot. Bonds7

About 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide (PubChem CID 55522094) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide
PubChem CID55522094
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1sc(NC(=O)C(C)(C)C)cc1C)N1CCCC1
InChIInChI=1S/C24H33N3O3S/c1-16-14-20(26-23(29)24(2,3)4)31-21(16)22(28)25-15-18(27-12-8-9-13-27)17-10-6-7-11-19(17)30-5/h6-7,10-11,14,18H,8-9,12-13,15H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVXIBENLPKKXKDW-UHFFFAOYSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,4,6-trimethylbenzamide
CID 112810457
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methylthiophene-2-carboxamide
CID 51164557
2-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49372484
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
2-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-5-methylbenzamide
CID 55887390
2,4-dimethoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006298
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 43044899
N-[5-[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 35049364
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
N-[(2,5-dimethoxyphenyl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 34866981
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]furan-3-carboxamide
CID 30522983
3,5-dimethoxy-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112506440

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide (CID 55522094) is 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide is COc1ccccc1C(CNC(=O)c1sc(NC(=O)C(C)(C)C)cc1C)N1CCCC1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide?
The InChIKey is VXIBENLPKKXKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-16-14-20(26-23(29)24(2,3)4)31-21(16)22(28)25-15-18(27-12-8-9-13-27)17-10-6-7-11-19(17)30-5/h6-7,10-11,14,18H,8-9,12-13,15H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide has a molecular weight of 443.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 55522094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).