2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole

C21H22ClN3S — CID 22200645

IUPAC2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccccc1N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H22ClN3S/c1-16-6-2-5-9-20(16)25-12-10-24(11-13-25)14-17-15-26-21(23-17)18-7-3-4-8-19(18)22/h2-9,15H,10-14H2,1H3
InChIKeyWMRFBRQTPQZEGX-UHFFFAOYSA-N
MW383.95 g/mol
LogP5.09
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 22200645) has the molecular formula C21H22ClN3S and a molecular weight of 383.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID22200645
Molecular FormulaC21H22ClN3S
Molecular Weight383.95 g/mol
Exact Mass383.12
IUPAC Name2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccccc1N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H22ClN3S/c1-16-6-2-5-9-20(16)25-12-10-24(11-13-25)14-17-15-26-21(23-17)18-7-3-4-8-19(18)22/h2-9,15H,10-14H2,1H3
InChIKeyWMRFBRQTPQZEGX-UHFFFAOYSA-N
XLogP5.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.95
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 22200645) is 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole is Cc1ccccc1N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WMRFBRQTPQZEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3S/c1-16-6-2-5-9-20(16)25-12-10-24(11-13-25)14-17-15-26-21(23-17)18-7-3-4-8-19(18)22/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 383.95 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 22200645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).