N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C21H23N2OS2+ — CID 11929318

IUPACN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1cccs1)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H22N2OS2/c24-20(15-23-12-4-9-17(23)18-10-5-13-25-18)22-21(19-11-6-14-26-19)16-7-2-1-3-8-16/h1-3,5-8,10-11,13-14,17,21H,4,9,12,15H2,(H,22,24)/p+1/t17-,21-/m1/s1
InChIKeyKEPKXOJGEHPUHP-DYESRHJHSA-O
MW383.56 g/mol
LogP3.44
Rot. Bonds6

About N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 11929318) has the molecular formula C21H23N2OS2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID11929318
Molecular FormulaC21H23N2OS2+
Molecular Weight383.56 g/mol
Exact Mass383.12
IUPAC NameN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H]1c1cccs1)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H22N2OS2/c24-20(15-23-12-4-9-17(23)18-10-5-13-25-18)22-21(19-11-6-14-26-19)16-7-2-1-3-8-16/h1-3,5-8,10-11,13-14,17,21H,4,9,12,15H2,(H,22,24)/p+1/t17-,21-/m1/s1
InChIKeyKEPKXOJGEHPUHP-DYESRHJHSA-O
XLogP3.44
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944178
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
CID 8546477
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
N-(2-phenoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9360271
(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
CID 11944114
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9446648
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944212

Frequently Asked Questions

What is the IUPAC name of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 11929318) is N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC[C@@H]1c1cccs1)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is KEPKXOJGEHPUHP-DYESRHJHSA-O. The full InChI is InChI=1S/C21H22N2OS2/c24-20(15-23-12-4-9-17(23)18-10-5-13-25-18)22-21(19-11-6-14-26-19)16-7-2-1-3-8-16/h1-3,5-8,10-11,13-14,17,21H,4,9,12,15H2,(H,22,24)/p+1/t17-,21-/m1/s1.
What are the key properties of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 383.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11929318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).