ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C19H20Cl2N2O4S — CID 46003431

IUPACethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(COc3cc(Cl)ccc3Cl)n2)C1
InChIInChI=1S/C19H20Cl2N2O4S/c1-2-26-19(25)12-4-3-7-23(9-12)18(24)15-11-28-17(22-15)10-27-16-8-13(20)5-6-14(16)21/h5-6,8,11-12H,2-4,7,9-10H2,1H3
InChIKeyUXMIWZSBMXISOA-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46003431) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46003431
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Nameethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(COc3cc(Cl)ccc3Cl)n2)C1
InChIInChI=1S/C19H20Cl2N2O4S/c1-2-26-19(25)12-4-3-7-23(9-12)18(24)15-11-28-17(22-15)10-27-16-8-13(20)5-6-14(16)21/h5-6,8,11-12H,2-4,7,9-10H2,1H3
InChIKeyUXMIWZSBMXISOA-UHFFFAOYSA-N
XLogP4.44
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(3-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 46003385
ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 42779102
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3443428
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
CID 19483481
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 46003431) is ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(COc3cc(Cl)ccc3Cl)n2)C1.
What is the InChIKey of ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is UXMIWZSBMXISOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-2-26-19(25)12-4-3-7-23(9-12)18(24)15-11-28-17(22-15)10-27-16-8-13(20)5-6-14(16)21/h5-6,8,11-12H,2-4,7,9-10H2,1H3.
What are the key properties of ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46003431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).