(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine

C19H28ClN3O2S — CID 169139689

IUPAC(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine
SMILESCOCCn1cc(CN2CCC(OCCc3csc(Cl)c3)C[C@@H]2C)cn1
InChIInChI=1S/C19H28ClN3O2S/c1-15-9-18(25-7-4-16-10-19(20)26-14-16)3-5-22(15)12-17-11-21-23(13-17)6-8-24-2/h10-11,13-15,18H,3-9,12H2,1-2H3/t15-,18?/m0/s1
InChIKeyWDQQAGPVSYTHMM-BUSXIPJBSA-N
MW397.97 g/mol
LogP3.86
Rot. Bonds9

About (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine

(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine (PubChem CID 169139689) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine
PubChem CID169139689
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Name(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine
SMILESCOCCn1cc(CN2CCC(OCCc3csc(Cl)c3)C[C@@H]2C)cn1
InChIInChI=1S/C19H28ClN3O2S/c1-15-9-18(25-7-4-16-10-19(20)26-14-16)3-5-22(15)12-17-11-21-23(13-17)6-8-24-2/h10-11,13-15,18H,3-9,12H2,1-2H3/t15-,18?/m0/s1
InChIKeyWDQQAGPVSYTHMM-BUSXIPJBSA-N
XLogP3.86
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine with MolForge

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Related Compounds

2-[4-[[4-[2-(5-chlorothiophen-3-yl)ethoxy]piperidin-1-yl]methyl]pyrazol-1-yl]-N-methylacetamide
CID 169139067
(2S,4R)-4-[2-[5-(2,2-difluoroethyl)thiophen-3-yl]ethoxy]-1-(2-methoxyethyl)-2-methylpiperidine
CID 169140720
2-(2-chlorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]piperazine
CID 120768834
4-chloro-1-[(5-chlorothiophen-3-yl)methyl]-2-methylpyrrolidine
CID 131010444
2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol
CID 169138169
[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
CID 155403637
1-(2-methoxyethyl)-2-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 71932947
4-cyclopropyl-1-(2-methoxyethyl)pyrazole
CID 170573805
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167793030
5-(3-fluorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 128975913
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
N-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 120972743

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine?
The IUPAC name of (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine (CID 169139689) is (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine.
What is the SMILES notation for (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine?
The canonical SMILES for (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine is COCCn1cc(CN2CCC(OCCc3csc(Cl)c3)C[C@@H]2C)cn1.
What is the InChIKey of (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine?
The InChIKey is WDQQAGPVSYTHMM-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H28ClN3O2S/c1-15-9-18(25-7-4-16-10-19(20)26-14-16)3-5-22(15)12-17-11-21-23(13-17)6-8-24-2/h10-11,13-15,18H,3-9,12H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine?
(2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine has a molecular weight of 397.97 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(5-chlorothiophen-3-yl)ethoxy]-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidine is sourced from PubChem (CID 169139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).