ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate

C20H24N2O3S — CID 95056807

IUPACethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3csc(CC)n3)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-3-18-21-17(13-26-18)14-7-9-15(10-8-14)19(23)22-11-5-6-16(12-22)20(24)25-4-2/h7-10,13,16H,3-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeySMNDTVJPPINNCK-INIZCTEOSA-N
MW372.49 g/mol
LogP3.79
Rot. Bonds5

About ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 95056807) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
PubChem CID95056807
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3csc(CC)n3)cc2)C1
InChIInChI=1S/C20H24N2O3S/c1-3-18-21-17(13-26-18)14-7-9-15(10-8-14)19(23)22-11-5-6-16(12-22)20(24)25-4-2/h7-10,13,16H,3-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeySMNDTVJPPINNCK-INIZCTEOSA-N
XLogP3.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate
CID 95056808
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate (CID 95056807) is ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3csc(CC)n3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is SMNDTVJPPINNCK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-18-21-17(13-26-18)14-7-9-15(10-8-14)19(23)22-11-5-6-16(12-22)20(24)25-4-2/h7-10,13,16H,3-6,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(2-ethyl-1,3-thiazol-4-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 95056807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).