1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

C16H23Cl2N3O2S — CID 119650306

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)Cc1nc(-c2ccsc2)oc1C.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-14(18-16(21-11)12-5-7-22-10-12)8-15(20)19-6-3-4-13(19)9-17-2;;/h5,7,10,13,17H,3-4,6,8-9H2,1-2H3;2*1H
InChIKeyWZVMUEGELKQYJT-UHFFFAOYSA-N
MW392.35 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (PubChem CID 119650306) has the molecular formula C16H23Cl2N3O2S and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
PubChem CID119650306
Molecular FormulaC16H23Cl2N3O2S
Molecular Weight392.35 g/mol
Exact Mass391.09
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)Cc1nc(-c2ccsc2)oc1C.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-14(18-16(21-11)12-5-7-22-10-12)8-15(20)19-6-3-4-13(19)9-17-2;;/h5,7,10,13,17H,3-4,6,8-9H2,1-2H3;2*1H
InChIKeyWZVMUEGELKQYJT-UHFFFAOYSA-N
XLogP3.31
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone
CID 97066582
N-(1-methylazepan-4-yl)-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetamide
CID 166298149
1-[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetyl]piperidine-4-carboxylic acid
CID 119166403
N-[2-(aminomethyl)cyclopentyl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetamide
CID 119602831
N-[(1S,2S)-2-(hydroxymethyl)cycloheptyl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetamide
CID 97235423
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 120735490
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetamide
CID 95317942
2-[1-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 45200824
N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 119651026
2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 110614026
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone
CID 119650689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (CID 119650306) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is CNCC1CCCN1C(=O)Cc1nc(-c2ccsc2)oc1C.Cl.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The InChIKey is WZVMUEGELKQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.2ClH/c1-11-14(18-16(21-11)12-5-7-22-10-12)8-15(20)19-6-3-4-13(19)9-17-2;;/h5,7,10,13,17H,3-4,6,8-9H2,1-2H3;2*1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119650306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).