methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride

C14H22ClN3O5S2 — CID 119971268

IUPACmethyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(C(=O)NCCN)C2)cs1.Cl
InChIInChI=1S/C14H21N3O5S2.ClH/c1-22-14(19)12-7-11(9-23-12)24(20,21)17-6-2-3-10(8-17)13(18)16-5-4-15;/h7,9-10H,2-6,8,15H2,1H3,(H,16,18);1H
InChIKeyQKZDUDPBHBAILS-UHFFFAOYSA-N
MW411.93 g/mol
LogP0.43
Rot. Bonds6

About methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride

methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride (PubChem CID 119971268) has the molecular formula C14H22ClN3O5S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
PubChem CID119971268
Molecular FormulaC14H22ClN3O5S2
Molecular Weight411.93 g/mol
Exact Mass411.07
IUPAC Namemethyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(C(=O)NCCN)C2)cs1.Cl
InChIInChI=1S/C14H21N3O5S2.ClH/c1-22-14(19)12-7-11(9-23-12)24(20,21)17-6-2-3-10(8-17)13(18)16-5-4-15;/h7,9-10H,2-6,8,15H2,1H3,(H,16,18);1H
InChIKeyQKZDUDPBHBAILS-UHFFFAOYSA-N
XLogP0.43
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119971509
N-(2-aminoethyl)-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]piperidine-3-carboxamide
CID 119482039
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
N-(2-aminoethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971355
N-(2-aminoethyl)-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971336
N-(2-aminoethyl)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971164
N-(2-aminoethyl)-1-[cyclopropylmethyl(methyl)sulfamoyl]piperidine-3-carboxamide;hydrochloride
CID 119971062
N-(2-aminoethyl)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971084
N-(2-aminoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-3-carboxamide
CID 119971209

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride (CID 119971268) is methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCCC(C(=O)NCCN)C2)cs1.Cl.
What is the InChIKey of methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
The InChIKey is QKZDUDPBHBAILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S2.ClH/c1-22-14(19)12-7-11(9-23-12)24(20,21)17-6-2-3-10(8-17)13(18)16-5-4-15;/h7,9-10H,2-6,8,15H2,1H3,(H,16,18);1H.
What are the key properties of methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride?
methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 119971268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).