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

C21H23Cl2N3O2S — CID 66796546

IUPAC(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2ccccc2)s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C21H21N3O2S.2ClH/c25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h1-10,14,17,23H,11-13,15H2;2*1H
InChIKeyGVPDZCPUVHEEIQ-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.15
Rot. Bonds5

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

(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 66796546) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID66796546
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC Name(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(-c2ccccc2)s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C21H21N3O2S.2ClH/c25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h1-10,14,17,23H,11-13,15H2;2*1H
InChIKeyGVPDZCPUVHEEIQ-UHFFFAOYSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796476
(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-(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
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636
(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797032
N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797042
[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797003
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
CID 68844264
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117

Frequently Asked Questions

What is the IUPAC name of (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 66796546) is (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(-c2ccccc2)s1)N1CCNCC1COc1cccnc1.
What is the InChIKey of (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is GVPDZCPUVHEEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S.2ClH/c25-21(20-9-8-19(27-20)16-5-2-1-3-6-16)24-12-11-23-13-17(24)15-26-18-7-4-10-22-14-18;;/h1-10,14,17,23H,11-13,15H2;2*1H.
What are the key properties of (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 452.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66796546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).