3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide

C13H21N3O2S2 — CID 103418336

IUPAC3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCC(CO)CC2)c(SC)c1N
InChIInChI=1S/C13H21N3O2S2/c1-15-12(18)10-9(14)11(19-2)13(20-10)16-5-3-8(7-17)4-6-16/h8,17H,3-7,14H2,1-2H3,(H,15,18)
InChIKeyHZQBICAEBUTXCK-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.62
Rot. Bonds4

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

3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide (PubChem CID 103418336) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
PubChem CID103418336
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCC(CO)CC2)c(SC)c1N
InChIInChI=1S/C13H21N3O2S2/c1-15-12(18)10-9(14)11(19-2)13(20-10)16-5-3-8(7-17)4-6-16/h8,17H,3-7,14H2,1-2H3,(H,15,18)
InChIKeyHZQBICAEBUTXCK-UHFFFAOYSA-N
XLogP1.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-methyl-5-(4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418839
3-amino-5-(4-methoxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103508860
[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103418357
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103421986
3-amino-5-(3-hydroxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103417570
3-amino-N-methyl-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophene-2-carboxamide
CID 103418099
3-amino-N-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophene-2-carboxamide
CID 103418251
3-amino-5-(azepan-1-yl)-N-cyclopropyl-4-methylsulfanylthiophene-2-carboxamide
CID 103419637
3-amino-N-cyclopropyl-5-(3-hydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103421659
3-amino-N-ethyl-5-(4-ethylpiperazin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418732
3-amino-5-(4-tert-butylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103509494
3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide (CID 103418336) is 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide is CNC(=O)c1sc(N2CCC(CO)CC2)c(SC)c1N.
What is the InChIKey of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The InChIKey is HZQBICAEBUTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-15-12(18)10-9(14)11(19-2)13(20-10)16-5-3-8(7-17)4-6-16/h8,17H,3-7,14H2,1-2H3,(H,15,18).
What are the key properties of 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 103418336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).