ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

C16H21N3O4S2 — CID 20947430

IUPACethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)CC1
InChIInChI=1S/C16H21N3O4S2/c1-3-23-16(20)12-6-8-19(9-7-12)25(21,22)15-5-4-14(24-15)13-10-11(2)17-18-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyXCWHSJGHBLBPHR-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 20947430) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
PubChem CID20947430
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Nameethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)CC1
InChIInChI=1S/C16H21N3O4S2/c1-3-23-16(20)12-6-8-19(9-7-12)25(21,22)15-5-4-14(24-15)13-10-11(2)17-18-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyXCWHSJGHBLBPHR-UHFFFAOYSA-N
XLogP2.41
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (CID 20947430) is ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)CC1.
What is the InChIKey of ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is XCWHSJGHBLBPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-3-23-16(20)12-6-8-19(9-7-12)25(21,22)15-5-4-14(24-15)13-10-11(2)17-18-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 20947430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).