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

C16H20N2O4S3 — CID 2795657

IUPACethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1
InChIInChI=1S/C16H20N2O4S3/c1-3-22-16(19)12-6-8-18(9-7-12)25(20,21)15-5-4-14(24-15)13-10-23-11(2)17-13/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyBGSFPIBVYHIWMX-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.14
Rot. Bonds5

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

ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 2795657) has the molecular formula C16H20N2O4S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
PubChem CID2795657
Molecular FormulaC16H20N2O4S3
Molecular Weight400.55 g/mol
Exact Mass400.06
IUPAC Nameethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1
InChIInChI=1S/C16H20N2O4S3/c1-3-22-16(19)12-6-8-18(9-7-12)25(20,21)15-5-4-14(24-15)13-10-23-11(2)17-13/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyBGSFPIBVYHIWMX-UHFFFAOYSA-N
XLogP3.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990493
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 119980061
ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate
CID 40780920
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
ethyl 1-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 53117908
(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 135111095
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
(2-methyl-1,3-thiazol-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854188
(2R,4R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 125420054
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714634
7-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072267
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (CID 2795657) is ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1.
What is the InChIKey of ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is BGSFPIBVYHIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S3/c1-3-22-16(19)12-6-8-18(9-7-12)25(20,21)15-5-4-14(24-15)13-10-23-11(2)17-13/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 400.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2795657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).