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

C17H20N2O5S3 — CID 40780920

IUPACethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)S(=O)(=O)c2ccc(-c3csc(C)n3)s2)C1
InChIInChI=1S/C17H20N2O5S3/c1-3-24-16(20)12-5-4-8-19(9-12)17(21)27(22,23)15-7-6-14(26-15)13-10-25-11(2)18-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m1/s1
InChIKeyRFMJWJNPMRMASO-GFCCVEGCSA-N
MW428.56 g/mol
LogP3.35
Rot. Bonds4

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

ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate (PubChem CID 40780920) has the molecular formula C17H20N2O5S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate
PubChem CID40780920
Molecular FormulaC17H20N2O5S3
Molecular Weight428.56 g/mol
Exact Mass428.05
IUPAC Nameethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)S(=O)(=O)c2ccc(-c3csc(C)n3)s2)C1
InChIInChI=1S/C17H20N2O5S3/c1-3-24-16(20)12-5-4-8-19(9-12)17(21)27(22,23)15-7-6-14(26-15)13-10-25-11(2)18-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m1/s1
InChIKeyRFMJWJNPMRMASO-GFCCVEGCSA-N
XLogP3.35
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 2795657
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
ethyl 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]piperidine-3-carboxylate
CID 55505863
ethyl (3R)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056808
ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056807
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714634

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate (CID 40780920) is ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)S(=O)(=O)c2ccc(-c3csc(C)n3)s2)C1.
What is the InChIKey of ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate?
The InChIKey is RFMJWJNPMRMASO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O5S3/c1-3-24-16(20)12-5-4-8-19(9-12)17(21)27(22,23)15-7-6-14(26-15)13-10-25-11(2)18-13/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate?
ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate is sourced from PubChem (CID 40780920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).