4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride

C22H23ClN4O2S — CID 24736231

IUPAC4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCOc1ccnc(N2CCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)n1.Cl
InChIInChI=1S/C22H22N4O2S.ClH/c1-27-21-4-6-23-22(24-21)26-9-7-25(8-10-26)14-19-13-18-12-16(2-3-20(18)28-19)17-5-11-29-15-17;/h2-6,11-13,15H,7-10,14H2,1H3;1H
InChIKeyNPZFYLYJITYEEX-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.70
Rot. Bonds5

About 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride

4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 24736231) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride
PubChem CID24736231
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCOc1ccnc(N2CCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)n1.Cl
InChIInChI=1S/C22H22N4O2S.ClH/c1-27-21-4-6-23-22(24-21)26-9-7-25(8-10-26)14-19-13-18-12-16(2-3-20(18)28-19)17-5-11-29-15-17;/h2-6,11-13,15H,7-10,14H2,1H3;1H
InChIKeyNPZFYLYJITYEEX-UHFFFAOYSA-N
XLogP4.70
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride with MolForge

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Related Compounds

4-methoxy-2-[4-[[5-(2-methoxyphenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 24736160
1-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]ethanone
CID 24736200
cyclopropyl-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]methanone
CID 24736208
1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane
CID 24737337
(2R)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-2-ol
CID 133486239
1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride
CID 24736258
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxypyrimidine
CID 18095536
4-[6-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154575576
1-[(4-methoxyphenyl)methyl]-4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736116
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-4-methoxypyrimidine
CID 166604747
2-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-5-phenyl-1,3-thiazole
CID 126767686
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride (CID 24736231) is 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride is COc1ccnc(N2CCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)n1.Cl.
What is the InChIKey of 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride?
The InChIKey is NPZFYLYJITYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.ClH/c1-27-21-4-6-23-22(24-21)26-9-7-25(8-10-26)14-19-13-18-12-16(2-3-20(18)28-19)17-5-11-29-15-17;/h2-6,11-13,15H,7-10,14H2,1H3;1H.
What are the key properties of 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride?
4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 442.97 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 24736231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).