2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride

C12H23ClN2O2S — CID 119453049

IUPAC2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CSCC1CCCCO1)NC1CCNC1
InChIInChI=1S/C12H22N2O2S.ClH/c15-12(14-10-4-5-13-7-10)9-17-8-11-3-1-2-6-16-11;/h10-11,13H,1-9H2,(H,14,15);1H
InChIKeyCMKZBZPIAZUSAU-UHFFFAOYSA-N
MW294.85 g/mol
LogP1.19
Rot. Bonds5

About 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride

2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride (PubChem CID 119453049) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
PubChem CID119453049
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CSCC1CCCCO1)NC1CCNC1
InChIInChI=1S/C12H22N2O2S.ClH/c15-12(14-10-4-5-13-7-10)9-17-8-11-3-1-2-6-16-11;/h10-11,13H,1-9H2,(H,14,15);1H
InChIKeyCMKZBZPIAZUSAU-UHFFFAOYSA-N
XLogP1.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpiperidin-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 120599932
3-(oxan-2-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119386884
N-[2-(cycloheptylamino)ethyl]-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
CID 119620861
N-[2-(aminomethyl)cyclohexyl]-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119611650
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
2-(oxan-2-ylmethylsulfanyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119513465
N-(3-aminopropyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119407916
1-(azepan-3-yl)-3-(oxan-2-ylmethyl)urea
CID 117235074
N-[(3R)-pyrrolidin-3-yl]oxane-2-carboxamide
CID 79689498
N-cycloheptyl-2-morpholin-2-ylacetamide
CID 66434351
N-(2-hydroxyethyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 103799843

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride (CID 119453049) is 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride is Cl.O=C(CSCC1CCCCO1)NC1CCNC1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The InChIKey is CMKZBZPIAZUSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S.ClH/c15-12(14-10-4-5-13-7-10)9-17-8-11-3-1-2-6-16-11;/h10-11,13H,1-9H2,(H,14,15);1H.
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride has a molecular weight of 294.85 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)-N-pyrrolidin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119453049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).