[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

C21H22Cl3N3O2S — CID 66796476

IUPAC[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2cccc(Cl)c2)s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C21H20ClN3O2S.2ClH/c22-16-4-1-3-15(11-16)19-6-7-20(28-19)21(26)25-10-9-24-12-17(25)14-27-18-5-2-8-23-13-18;;/h1-8,11,13,17,24H,9-10,12,14H2;2*1H
InChIKeyHJILQHOQPQDURA-UHFFFAOYSA-N
MW486.85 g/mol
LogP4.80
Rot. Bonds5

About [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 66796476) has the molecular formula C21H22Cl3N3O2S and a molecular weight of 486.85 g/mol. Its IUPAC name is [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID66796476
Molecular FormulaC21H22Cl3N3O2S
Molecular Weight486.85 g/mol
Exact Mass485.05
IUPAC Name[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2cccc(Cl)c2)s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C21H20ClN3O2S.2ClH/c22-16-4-1-3-15(11-16)19-6-7-20(28-19)21(26)25-10-9-24-12-17(25)14-27-18-5-2-8-23-13-18;;/h1-8,11,13,17,24H,9-10,12,14H2;2*1H
InChIKeyHJILQHOQPQDURA-UHFFFAOYSA-N
XLogP4.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797196
N-(4-chlorophenyl)-N-methyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797456
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796692
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
N-(3,4-dichlorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643565
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone
CID 68843517
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797003
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 66796476) is [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(-c2cccc(Cl)c2)s1)N1CCNCC1COc1cccnc1.
What is the InChIKey of [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is HJILQHOQPQDURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S.2ClH/c22-16-4-1-3-15(11-16)19-6-7-20(28-19)21(26)25-10-9-24-12-17(25)14-27-18-5-2-8-23-13-18;;/h1-8,11,13,17,24H,9-10,12,14H2;2*1H.
What are the key properties of [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 486.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66796476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).