ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate

C21H24ClNO4S — CID 19483481

IUPACethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(COc3ccc(Cl)c(C)c3)cs2)C1
InChIInChI=1S/C21H24ClNO4S/c1-3-26-21(25)16-5-4-8-23(11-16)20(24)19-10-15(13-28-19)12-27-17-6-7-18(22)14(2)9-17/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyXYJYPLWHVOWHJR-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.70
Rot. Bonds6

About ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate (PubChem CID 19483481) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
PubChem CID19483481
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Nameethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(COc3ccc(Cl)c(C)c3)cs2)C1
InChIInChI=1S/C21H24ClNO4S/c1-3-26-21(25)16-5-4-8-23(11-16)20(24)19-10-15(13-28-19)12-27-17-6-7-18(22)14(2)9-17/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyXYJYPLWHVOWHJR-UHFFFAOYSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
CID 19498976
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
CID 71818294
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503279
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl 1-[2-[(3-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 46003385
ethyl 1-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 46003431
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19486924
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate (CID 19483481) is ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(COc3ccc(Cl)c(C)c3)cs2)C1.
What is the InChIKey of ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is XYJYPLWHVOWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-3-26-21(25)16-5-4-8-23(11-16)20(24)19-10-15(13-28-19)12-27-17-6-7-18(22)14(2)9-17/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 421.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 19483481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).