N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride

C15H23ClN2O2S — CID 120946086

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCc1cccc(CSCC(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-11-3-2-4-12(5-11)9-20-10-15(19)17-7-13-6-16-8-14(13)18;/h2-5,13-14,16,18H,6-10H2,1H3,(H,17,19);1H
InChIKeyYWEUIIOQQQQABX-UHFFFAOYSA-N
MW330.88 g/mol
LogP1.35
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 120946086) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
PubChem CID120946086
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCc1cccc(CSCC(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-11-3-2-4-12(5-11)9-20-10-15(19)17-7-13-6-16-8-14(13)18;/h2-5,13-14,16,18H,6-10H2,1H3,(H,17,19);1H
InChIKeyYWEUIIOQQQQABX-UHFFFAOYSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide;dihydrochloride
CID 120945928
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120945499
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 120943410
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120947260
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride (CID 120946086) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride is Cc1cccc(CSCC(=O)NCC2CNCC2O)c1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is YWEUIIOQQQQABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-11-3-2-4-12(5-11)9-20-10-15(19)17-7-13-6-16-8-14(13)18;/h2-5,13-14,16,18H,6-10H2,1H3,(H,17,19);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 120946086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).