3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

C22H28N2O4S — CID 125161883

IUPAC3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCOc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccsc3)CCC(=O)N2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-24(14-17-8-11-29-15-17)21(26)7-10-22(9-6-20(25)23-22)13-16-4-5-18(27-2)19(12-16)28-3/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3,(H,23,25)/t22-/m0/s1
InChIKeySBSUCZVVQKXZAV-QFIPXVFZSA-N
MW416.54 g/mol
LogP3.40
Rot. Bonds9

About 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide

3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (PubChem CID 125161883) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
PubChem CID125161883
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESCOc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccsc3)CCC(=O)N2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-24(14-17-8-11-29-15-17)21(26)7-10-22(9-6-20(25)23-22)13-16-4-5-18(27-2)19(12-16)28-3/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3,(H,23,25)/t22-/m0/s1
InChIKeySBSUCZVVQKXZAV-QFIPXVFZSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
CID 45185104
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CID 42448824
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CID 26354471
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 45182238
3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylpropanamide
CID 45227113
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45175104
3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 42405365
N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
CID 45208504
N-methyl-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 42471156
N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 126463504
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 42434983

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The IUPAC name of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide (CID 125161883) is 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccsc3)CCC(=O)N2)cc1OC.
What is the InChIKey of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The InChIKey is SBSUCZVVQKXZAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-24(14-17-8-11-29-15-17)21(26)7-10-22(9-6-20(25)23-22)13-16-4-5-18(27-2)19(12-16)28-3/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3,(H,23,25)/t22-/m0/s1.
What are the key properties of 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide has a molecular weight of 416.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 125161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).