methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride

C15H24ClN3O5S2 — CID 120584596

IUPACmethyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCCC1CNC(=O)CCN.Cl
InChIInChI=1S/C15H23N3O5S2.ClH/c1-23-15(20)14-12(6-9-24-14)25(21,22)18-8-3-2-4-11(18)10-17-13(19)5-7-16;/h6,9,11H,2-5,7-8,10,16H2,1H3,(H,17,19);1H
InChIKeyKGTNHGQFQHYVHR-UHFFFAOYSA-N
MW425.96 g/mol
LogP0.96
Rot. Bonds7

About methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride

methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride (PubChem CID 120584596) has the molecular formula C15H24ClN3O5S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
PubChem CID120584596
Molecular FormulaC15H24ClN3O5S2
Molecular Weight425.96 g/mol
Exact Mass425.08
IUPAC Namemethyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCCC1CNC(=O)CCN.Cl
InChIInChI=1S/C15H23N3O5S2.ClH/c1-23-15(20)14-12(6-9-24-14)25(21,22)18-8-3-2-4-11(18)10-17-13(19)5-7-16;/h6,9,11H,2-5,7-8,10,16H2,1H3,(H,17,19);1H
InChIKeyKGTNHGQFQHYVHR-UHFFFAOYSA-N
XLogP0.96
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584502
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
CID 120584747
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584768
3-amino-N-[[1-[4-(2-methoxyethyl)phenyl]sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584602
3-amino-N-[[1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584439
3-amino-N-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584641
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride (CID 120584596) is methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride is COC(=O)c1sccc1S(=O)(=O)N1CCCCC1CNC(=O)CCN.Cl.
What is the InChIKey of methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The InChIKey is KGTNHGQFQHYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S2.ClH/c1-23-15(20)14-12(6-9-24-14)25(21,22)18-8-3-2-4-11(18)10-17-13(19)5-7-16;/h6,9,11H,2-5,7-8,10,16H2,1H3,(H,17,19);1H.
What are the key properties of methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120584596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).