1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone

C13H21N3O3S2 — CID 103525607

IUPAC1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
SMILESCCS(=O)(=O)c1c(N2CCC(N)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18,19)12-10(15)11(8(2)17)20-13(12)16-6-4-9(14)5-7-16/h9H,3-7,14-15H2,1-2H3
InChIKeyIMRQVKQMHUFTDX-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.25
Rot. Bonds4

About 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone

1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone (PubChem CID 103525607) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
PubChem CID103525607
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
SMILESCCS(=O)(=O)c1c(N2CCC(N)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18,19)12-10(15)11(8(2)17)20-13(12)16-6-4-9(14)5-7-16/h9H,3-7,14-15H2,1-2H3
InChIKeyIMRQVKQMHUFTDX-UHFFFAOYSA-N
XLogP1.25
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 106674970
3-amino-4-ethylsulfonyl-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103509742
3-amino-4-ethylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419848
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525764
1-[3-amino-5-(azocan-1-yl)-4-methylsulfonylthiophen-2-yl]ethanone
CID 103420656
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
CID 103418327
1-[3-amino-5-(cyclopentylmethylamino)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103427331
1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone
CID 103418331
1-[3-amino-4-cyclopropyl-5-(4-ethylazepan-1-yl)thiophen-2-yl]ethanone
CID 103422591
3-amino-5-(4-aminopiperidin-1-yl)-N-ethyl-4-methoxythiophene-2-carboxamide
CID 103525626
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone (CID 103525607) is 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone is CCS(=O)(=O)c1c(N2CCC(N)CC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The InChIKey is IMRQVKQMHUFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-3-21(18,19)12-10(15)11(8(2)17)20-13(12)16-6-4-9(14)5-7-16/h9H,3-7,14-15H2,1-2H3.
What are the key properties of 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone is sourced from PubChem (CID 103525607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).