3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide

C12H19N3O4S2 — CID 103418327

IUPAC3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1c(N2CCC(CO)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-21(18,19)10-8(13)9(11(14)17)20-12(10)15-4-2-7(6-16)3-5-15/h7,16H,2-6,13H2,1H3,(H2,14,17)
InChIKeyMDHRREKQUUTXMJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.04
Rot. Bonds4

About 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide

3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide (PubChem CID 103418327) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
PubChem CID103418327
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1c(N2CCC(CO)CC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-21(18,19)10-8(13)9(11(14)17)20-12(10)15-4-2-7(6-16)3-5-15/h7,16H,2-6,13H2,1H3,(H2,14,17)
InChIKeyMDHRREKQUUTXMJ-UHFFFAOYSA-N
XLogP0.04
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103542462
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103418523
3-amino-4-ethylsulfonyl-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103509742
ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525764
3-amino-4-ethylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419848
1-[3-amino-5-(azocan-1-yl)-4-methylsulfonylthiophen-2-yl]ethanone
CID 103420656
1-[3-amino-4-cyclopropyl-5-[4-(hydroxymethyl)piperidin-1-yl]thiophen-2-yl]ethanone
CID 103418331
[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103418357
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
3-amino-N-ethyl-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103509700
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide (CID 103418327) is 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide is CS(=O)(=O)c1c(N2CCC(CO)CC2)sc(C(N)=O)c1N.
What is the InChIKey of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide?
The InChIKey is MDHRREKQUUTXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-21(18,19)10-8(13)9(11(14)17)20-12(10)15-4-2-7(6-16)3-5-15/h7,16H,2-6,13H2,1H3,(H2,14,17).
What are the key properties of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide?
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 103418327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).