2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide

C21H26N2OS — CID 59786782

IUPAC2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide
SMILESNC(=O)C(c1ccccc1)[C@@H]1CCN(CCCSc2ccccc2)C1
InChIInChI=1S/C21H26N2OS/c22-21(24)20(17-8-3-1-4-9-17)18-12-14-23(16-18)13-7-15-25-19-10-5-2-6-11-19/h1-6,8-11,18,20H,7,12-16H2,(H2,22,24)/t18-,20?/m1/s1
InChIKeyWGFGKORRSAAZAW-QSVWIEALSA-N
MW354.52 g/mol
LogP3.76
Rot. Bonds8

About 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide

2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide (PubChem CID 59786782) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide
PubChem CID59786782
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide
SMILESNC(=O)C(c1ccccc1)[C@@H]1CCN(CCCSc2ccccc2)C1
InChIInChI=1S/C21H26N2OS/c22-21(24)20(17-8-3-1-4-9-17)18-12-14-23(16-18)13-7-15-25-19-10-5-2-6-11-19/h1-6,8-11,18,20H,7,12-16H2,(H2,22,24)/t18-,20?/m1/s1
InChIKeyWGFGKORRSAAZAW-QSVWIEALSA-N
XLogP3.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
CID 117068074
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-[1-(2-phenylsulfanylethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925370
2-(3-benzhydrylpyrrolidin-1-yl)ethanamine
CID 131855350
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
N,N-diethyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79037843
2-amino-4-phenylsulfanylbutanamide
CID 63033398
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide (CID 59786782) is 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide is NC(=O)C(c1ccccc1)[C@@H]1CCN(CCCSc2ccccc2)C1.
What is the InChIKey of 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide?
The InChIKey is WGFGKORRSAAZAW-QSVWIEALSA-N. The full InChI is InChI=1S/C21H26N2OS/c22-21(24)20(17-8-3-1-4-9-17)18-12-14-23(16-18)13-7-15-25-19-10-5-2-6-11-19/h1-6,8-11,18,20H,7,12-16H2,(H2,22,24)/t18-,20?/m1/s1.
What are the key properties of 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide?
2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide has a molecular weight of 354.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59786782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).