1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one

C14H22N2O3S2 — CID 103419876

IUPAC1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C14H22N2O3S2/c1-9(2)11(17)12-10(15)13(21(3,18)19)14(20-12)16-7-5-4-6-8-16/h9H,4-8,15H2,1-3H3
InChIKeyKAYVRMIXYOOFFN-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one

1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one (PubChem CID 103419876) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
PubChem CID103419876
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1sc(N2CCCCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C14H22N2O3S2/c1-9(2)11(17)12-10(15)13(21(3,18)19)14(20-12)16-7-5-4-6-8-16/h9H,4-8,15H2,1-3H3
InChIKeyKAYVRMIXYOOFFN-UHFFFAOYSA-N
XLogP2.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-amino-5-(azocan-1-yl)-4-methylsulfonylthiophen-2-yl]ethanone
CID 103420656
3-amino-N,N-dimethyl-4-methylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419875
1-(3-amino-4-methoxy-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
CID 103419843
1-(3-amino-4-cyclopropyl-5-pyrrolidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
CID 103418929
3-amino-4-ethylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419848
3-amino-N-methyl-4-methylsulfonyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421762
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
CID 103418327
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103419467
1-[3-amino-5-(3-hydroxypiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103417548
1-[3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methoxythiophen-2-yl]-2-methylpropan-1-one
CID 103505516
3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103418523

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one (CID 103419876) is 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one is CC(C)C(=O)c1sc(N2CCCCC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one?
The InChIKey is KAYVRMIXYOOFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-9(2)11(17)12-10(15)13(21(3,18)19)14(20-12)16-7-5-4-6-8-16/h9H,4-8,15H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one?
1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one has a molecular weight of 330.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylsulfonyl-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 103419876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).