N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide

C21H26N2OS — CID 72894365

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(CCSc2ccccc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H26N2OS/c1-16-8-10-18(11-9-16)20-14-23(15-21(20)22-17(2)24)12-13-25-19-6-4-3-5-7-19/h3-11,20-21H,12-15H2,1-2H3,(H,22,24)/t20-,21+/m0/s1
InChIKeyNJUARZZIYOPVRZ-LEWJYISDSA-N
MW354.52 g/mol
LogP3.69
Rot. Bonds6

About N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide (PubChem CID 72894365) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide
PubChem CID72894365
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(CCSc2ccccc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H26N2OS/c1-16-8-10-18(11-9-16)20-14-23(15-21(20)22-17(2)24)12-13-25-19-6-4-3-5-7-19/h3-11,20-21H,12-15H2,1-2H3,(H,22,24)/t20-,21+/m0/s1
InChIKeyNJUARZZIYOPVRZ-LEWJYISDSA-N
XLogP3.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-pyridin-2-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 70739524
N-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 133128197
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 72838705
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
N-[(3S,4R)-4-(4-methylphenyl)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]acetamide
CID 70730888
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
N-[(3R,4S)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]acetamide
CID 72917936

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide (CID 72894365) is N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(CCSc2ccccc2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is NJUARZZIYOPVRZ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-8-10-18(11-9-16)20-14-23(15-21(20)22-17(2)24)12-13-25-19-6-4-3-5-7-19/h3-11,20-21H,12-15H2,1-2H3,(H,22,24)/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 354.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72894365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).