1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone

C17H27N3O3S2 — CID 119650907

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCNCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C17H27N3O3S2/c1-18-13-14-6-5-11-20(14)16(21)12-15-7-8-17(24-15)25(22,23)19-9-3-2-4-10-19/h7-8,14,18H,2-6,9-13H2,1H3
InChIKeyDLUZVKFDAGKCOH-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 119650907) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
PubChem CID119650907
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCNCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C17H27N3O3S2/c1-18-13-14-6-5-11-20(14)16(21)12-15-7-8-17(24-15)25(22,23)19-9-3-2-4-10-19/h7-8,14,18H,2-6,9-13H2,1H3
InChIKeyDLUZVKFDAGKCOH-UHFFFAOYSA-N
XLogP1.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 60604851
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone;hydrochloride
CID 119651942
1-(2,3-dimethylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120571795
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
N-(4-methoxyphenyl)-1-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 55966735
1-(2-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119471555
1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120570768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone (CID 119650907) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone is CNCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is DLUZVKFDAGKCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-18-13-14-6-5-11-20(14)16(21)12-15-7-8-17(24-15)25(22,23)19-9-3-2-4-10-19/h7-8,14,18H,2-6,9-13H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 385.56 g/mol, XLogP of 1.68, 6 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-piperidin-1-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 119650907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).