(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid

C15H22N2O5S2 — CID 122105300

IUPAC(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCC(=O)NCCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)s1
InChIInChI=1S/C15H22N2O5S2/c1-10-13(15(19)20)4-3-9-17(10)24(21,22)14-6-5-12(23-14)7-8-16-11(2)18/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyGRKTZCMAHJCSKV-ZWNOBZJWSA-N
MW374.48 g/mol
LogP1.30
Rot. Bonds6

About (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105300) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105300
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCC(=O)NCCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)s1
InChIInChI=1S/C15H22N2O5S2/c1-10-13(15(19)20)4-3-9-17(10)24(21,22)14-6-5-12(23-14)7-8-16-11(2)18/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyGRKTZCMAHJCSKV-ZWNOBZJWSA-N
XLogP1.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]ethyl]acetamide
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N-[2-[5-[(2S)-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]ethyl]acetamide
CID 124625985
(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122104755
N-[2-[5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]ethyl]acetamide
CID 119987630
N-[2-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)thiophen-2-yl]ethyl]acetamide;hydrochloride
CID 119989352
2-[5-(2-methylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 54882469
N-[2-[5-(piperidin-3-ylsulfamoyl)thiophen-2-yl]ethyl]acetamide
CID 119964284
N-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)thiophen-2-yl]ethyl]acetamide
CID 60561135
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
N-[2-[5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylthiophen-2-yl]ethyl]acetamide
CID 120777112
N-[2-[5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylthiophen-2-yl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105300) is (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid is CC(=O)NCCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)s1.
What is the InChIKey of (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is GRKTZCMAHJCSKV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-10-13(15(19)20)4-3-9-17(10)24(21,22)14-6-5-12(23-14)7-8-16-11(2)18/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).