1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride

C16H26ClN3O3S2 — CID 119633329

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C16H25N3O3S2.ClH/c17-12-13-5-4-10-19(13)15(20)11-14-6-7-16(23-14)24(21,22)18-8-2-1-3-9-18;/h6-7,13H,1-5,8-12,17H2;1H
InChIKeyQFKQIZXZZIIWMP-UHFFFAOYSA-N
MW407.99 g/mol
LogP1.84
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride (PubChem CID 119633329) has the molecular formula C16H26ClN3O3S2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
PubChem CID119633329
Molecular FormulaC16H26ClN3O3S2
Molecular Weight407.99 g/mol
Exact Mass407.11
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C16H25N3O3S2.ClH/c17-12-13-5-4-10-19(13)15(20)11-14-6-7-16(23-14)24(21,22)18-8-2-1-3-9-18;/h6-7,13H,1-5,8-12,17H2;1H
InChIKeyQFKQIZXZZIIWMP-UHFFFAOYSA-N
XLogP1.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 60604851
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119634670
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119631204
N-[2-(aminomethyl)cyclopentyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119603615
1-(2,3-dimethylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120571795
N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119610644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride (CID 119633329) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride is Cl.NCC1CCCN1C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride?
The InChIKey is QFKQIZXZZIIWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2.ClH/c17-12-13-5-4-10-19(13)15(20)11-14-6-7-16(23-14)24(21,22)18-8-2-1-3-9-18;/h6-7,13H,1-5,8-12,17H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 119633329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).