N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C19H31Cl2N3O3S — CID 119942526

IUPACN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)CC3CSCCN3)C2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O3S.2ClH/c1-24-17-8-16(9-18(10-17)25-2)22-5-3-14(12-22)11-21-19(23)7-15-13-26-6-4-20-15;;/h8-10,14-15,20H,3-7,11-13H2,1-2H3,(H,21,23);2*1H
InChIKeyOSGGMCDJWRKAMF-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.59
Rot. Bonds7

About N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119942526) has the molecular formula C19H31Cl2N3O3S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119942526
Molecular FormulaC19H31Cl2N3O3S
Molecular Weight452.45 g/mol
Exact Mass451.15
IUPAC NameN-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)CC3CSCCN3)C2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O3S.2ClH/c1-24-17-8-16(9-18(10-17)25-2)22-5-3-14(12-22)11-21-19(23)7-15-13-26-6-4-20-15;;/h8-10,14-15,20H,3-7,11-13H2,1-2H3,(H,21,23);2*1H
InChIKeyOSGGMCDJWRKAMF-UHFFFAOYSA-N
XLogP2.59
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119942543
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941344
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119938215
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119898742
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119899384
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938117
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 119871026

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119942526) is N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is COc1cc(OC)cc(N2CCC(CNC(=O)CC3CSCCN3)C2)c1.Cl.Cl.
What is the InChIKey of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is OSGGMCDJWRKAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.2ClH/c1-24-17-8-16(9-18(10-17)25-2)22-5-3-14(12-22)11-21-19(23)7-15-13-26-6-4-20-15;;/h8-10,14-15,20H,3-7,11-13H2,1-2H3,(H,21,23);2*1H.
What are the key properties of N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 452.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119942526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).