methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate

C13H19N3O3S — CID 43556558

IUPACmethyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCC(N)CC1
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)12-10(4-7-20-12)15-11(17)8-16-5-2-9(14)3-6-16/h4,7,9H,2-3,5-6,8,14H2,1H3,(H,15,17)
InChIKeyYPONYHCPICJKLO-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.90
Rot. Bonds4

About methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 43556558) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID43556558
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCC(N)CC1
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)12-10(4-7-20-12)15-11(17)8-16-5-2-9(14)3-6-16/h4,7,9H,2-3,5-6,8,14H2,1H3,(H,15,17)
InChIKeyYPONYHCPICJKLO-UHFFFAOYSA-N
XLogP0.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 43556558) is methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCC(N)CC1.
What is the InChIKey of methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is YPONYHCPICJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-13(18)12-10(4-7-20-12)15-11(17)8-16-5-2-9(14)3-6-16/h4,7,9H,2-3,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).