[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride

C23H26ClN3O2S2 — CID 71780241

IUPAC[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride
SMILESCOc1ccc(-c2csc(CN3CCN(C(=O)c4ccccc4SC)CC3)n2)cc1.Cl
InChIInChI=1S/C23H25N3O2S2.ClH/c1-28-18-9-7-17(8-10-18)20-16-30-22(24-20)15-25-11-13-26(14-12-25)23(27)19-5-3-4-6-21(19)29-2;/h3-10,16H,11-15H2,1-2H3;1H
InChIKeyDPNJVPQLQNLWJK-UHFFFAOYSA-N
MW476.07 g/mol
LogP4.92
Rot. Bonds6

About [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride

[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 71780241) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID71780241
Molecular FormulaC23H26ClN3O2S2
Molecular Weight476.07 g/mol
Exact Mass475.12
IUPAC Name[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride
SMILESCOc1ccc(-c2csc(CN3CCN(C(=O)c4ccccc4SC)CC3)n2)cc1.Cl
InChIInChI=1S/C23H25N3O2S2.ClH/c1-28-18-9-7-17(8-10-18)20-16-30-22(24-20)15-25-11-13-26(14-12-25)23(27)19-5-3-4-6-21(19)29-2;/h3-10,16H,11-15H2,1-2H3;1H
InChIKeyDPNJVPQLQNLWJK-UHFFFAOYSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.07
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride (CID 71780241) is [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride is COc1ccc(-c2csc(CN3CCN(C(=O)c4ccccc4SC)CC3)n2)cc1.Cl.
What is the InChIKey of [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is DPNJVPQLQNLWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2.ClH/c1-28-18-9-7-17(8-10-18)20-16-30-22(24-20)15-25-11-13-26(14-12-25)23(27)19-5-3-4-6-21(19)29-2;/h3-10,16H,11-15H2,1-2H3;1H.
What are the key properties of [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride?
[4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 476.07 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]-(2-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 71780241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).