2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole

C36H31N3S — CID 139802783

IUPAC2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole
SMILESc1ccc(CN2CCN(c3ccc(-c4nc(-c5cccc6ccccc56)c(-c5ccccc5)s4)cc3)CC2)cc1
InChIInChI=1S/C36H31N3S/c1-3-10-27(11-4-1)26-38-22-24-39(25-23-38)31-20-18-30(19-21-31)36-37-34(35(40-36)29-13-5-2-6-14-29)33-17-9-15-28-12-7-8-16-32(28)33/h1-21H,22-26H2
InChIKeyZPIZLXURMRQILF-UHFFFAOYSA-N
MW537.73 g/mol
LogP8.62
Rot. Bonds6

About 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole

2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole (PubChem CID 139802783) has the molecular formula C36H31N3S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole
PubChem CID139802783
Molecular FormulaC36H31N3S
Molecular Weight537.73 g/mol
Exact Mass537.22
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole
SMILESc1ccc(CN2CCN(c3ccc(-c4nc(-c5cccc6ccccc56)c(-c5ccccc5)s4)cc3)CC2)cc1
InChIInChI=1S/C36H31N3S/c1-3-10-27(11-4-1)26-38-22-24-39(25-23-38)31-20-18-30(19-21-31)36-37-34(35(40-36)29-13-5-2-6-14-29)33-17-9-15-28-12-7-8-16-32(28)33/h1-21H,22-26H2
InChIKeyZPIZLXURMRQILF-UHFFFAOYSA-N
XLogP8.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole (CID 139802783) is 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole is c1ccc(CN2CCN(c3ccc(-c4nc(-c5cccc6ccccc56)c(-c5ccccc5)s4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole?
The InChIKey is ZPIZLXURMRQILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3S/c1-3-10-27(11-4-1)26-38-22-24-39(25-23-38)31-20-18-30(19-21-31)36-37-34(35(40-36)29-13-5-2-6-14-29)33-17-9-15-28-12-7-8-16-32(28)33/h1-21H,22-26H2.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole?
2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole has a molecular weight of 537.73 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)phenyl]-4-naphthalen-1-yl-5-phenyl-1,3-thiazole is sourced from PubChem (CID 139802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).