[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride

C17H28ClN3O3S2 — CID 119651942

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-13-7-8-16(24-13)25(22,23)19-9-3-5-14(12-19)17(21)20-10-4-6-15(20)11-18-2;/h7-8,14-15,18H,3-6,9-12H2,1-2H3;1H
InChIKeyXGZBABWUGQCGRD-UHFFFAOYSA-N
MW422.02 g/mol
LogP2.09
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride (PubChem CID 119651942) has the molecular formula C17H28ClN3O3S2 and a molecular weight of 422.02 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride
PubChem CID119651942
Molecular FormulaC17H28ClN3O3S2
Molecular Weight422.02 g/mol
Exact Mass421.13
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-13-7-8-16(24-13)25(22,23)19-9-3-5-14(12-19)17(21)20-10-4-6-15(20)11-18-2;/h7-8,14-15,18H,3-6,9-12H2,1-2H3;1H
InChIKeyXGZBABWUGQCGRD-UHFFFAOYSA-N
XLogP2.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 55898010
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
N-[2-(aminomethyl)cyclohexyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119612285
N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119571833
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride (CID 119651942) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The InChIKey is XGZBABWUGQCGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2.ClH/c1-13-7-8-16(24-13)25(22,23)19-9-3-5-14(12-19)17(21)20-10-4-6-15(20)11-18-2;/h7-8,14-15,18H,3-6,9-12H2,1-2H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119651942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).