2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride

C17H28ClN3O3S2 — CID 120773635

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
SMILESCC1(CN)CCN(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)5-6-19(13-17)10-16(21)20(9-15-3-2-7-24-15)14-4-8-25(22,23)11-14;/h2-3,7,14H,4-6,8-13,18H2,1H3;1H
InChIKeyUMOYOSMFNUEBRJ-UHFFFAOYSA-N
MW422.02 g/mol
LogP1.36
Rot. Bonds6

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride (PubChem CID 120773635) has the molecular formula C17H28ClN3O3S2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
PubChem CID120773635
Molecular FormulaC17H28ClN3O3S2
Molecular Weight422.02 g/mol
Exact Mass421.13
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
SMILESCC1(CN)CCN(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)5-6-19(13-17)10-16(21)20(9-15-3-2-7-24-15)14-4-8-25(22,23)11-14;/h2-3,7,14H,4-6,8-13,18H2,1H3;1H
InChIKeyUMOYOSMFNUEBRJ-UHFFFAOYSA-N
XLogP1.36
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 120773636
N-(1,1-dioxothiolan-3-yl)-2-[4-(ethoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 86946284
N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78807778
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-(1,1-dioxothiolan-3-yl)-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78900941
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030989
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 41064820
2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78822354
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 124711524
2-[cyclopropylmethyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 86910904

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride (CID 120773635) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride is CC1(CN)CCN(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)C1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is UMOYOSMFNUEBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)5-6-19(13-17)10-16(21)20(9-15-3-2-7-24-15)14-4-8-25(22,23)11-14;/h2-3,7,14H,4-6,8-13,18H2,1H3;1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 120773635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).