N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide

C17H24N2OS2 — CID 125137166

IUPACN-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
SMILESC[C@@H](NC(=O)C1SCCS1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2OS2/c1-13(18-16(20)17-21-9-10-22-17)15-7-8-19(12-15)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyVIIGHWJMOQJMJE-UKRRQHHQSA-N
MW336.53 g/mol
LogP2.82
Rot. Bonds5

About N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide

N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide (PubChem CID 125137166) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
PubChem CID125137166
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC NameN-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide
SMILESC[C@@H](NC(=O)C1SCCS1)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2OS2/c1-13(18-16(20)17-21-9-10-22-17)15-7-8-19(12-15)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyVIIGHWJMOQJMJE-UKRRQHHQSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
1-(1-benzylpyrrolidin-3-yl)ethylthiourea
CID 131219663
N-[1-(1-benzylpiperidin-3-yl)ethyl]acetamide
CID 21041194
N-[(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 125137212
N-[[(1S)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]sulfamoyl]propan-2-amine
CID 125137183
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 75448910
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 75448758
N-[(1S)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-5-propan-2-yl-1H-pyrazole-4-carboxamide
CID 124887071
N-[(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 124862687
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3-phenylpropan-1-amine
CID 97341089

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide (CID 125137166) is N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide is C[C@@H](NC(=O)C1SCCS1)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide?
The InChIKey is VIIGHWJMOQJMJE-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-13(18-16(20)17-21-9-10-22-17)15-7-8-19(12-15)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3,(H,18,20)/t13-,15-/m1/s1.
What are the key properties of N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide?
N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide has a molecular weight of 336.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 125137166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).