2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C22H26N2O2S — CID 51873297

IUPAC2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2S/c1-17-7-5-10-19(13-17)23-21(25)15-27-16-22(26)24-12-6-11-20(24)14-18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyVOJYEPVJIKGRQB-FQEVSTJZSA-N
MW382.53 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 51873297) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID51873297
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2S/c1-17-7-5-10-19(13-17)23-21(25)15-27-16-22(26)24-12-6-11-20(24)14-18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyVOJYEPVJIKGRQB-FQEVSTJZSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 8949610
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-(3-methylphenyl)-2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]sulfanylacetamide
CID 134039965
N-(4-cyclopentylsulfanylphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 46423104
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
CID 122114902
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 51873297) is 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCC[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is VOJYEPVJIKGRQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17-7-5-10-19(13-17)23-21(25)15-27-16-22(26)24-12-6-11-20(24)14-18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 382.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 51873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).