2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole

C24H29N3S — CID 1447329

IUPAC2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole
SMILESCC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C24H29N3S/c1-24(2,3)21-11-9-19(10-12-21)17-26-13-15-27(16-14-26)23-25-22(18-28-23)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyLOOBJVYRGNKAQQ-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.43
Rot. Bonds4

About 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole (PubChem CID 1447329) has the molecular formula C24H29N3S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole
PubChem CID1447329
Molecular FormulaC24H29N3S
Molecular Weight391.58 g/mol
Exact Mass391.21
IUPAC Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole
SMILESCC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C24H29N3S/c1-24(2,3)21-11-9-19(10-12-21)17-26-13-15-27(16-14-26)23-25-22(18-28-23)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyLOOBJVYRGNKAQQ-UHFFFAOYSA-N
XLogP5.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole (CID 1447329) is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole is CC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole?
The InChIKey is LOOBJVYRGNKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3S/c1-24(2,3)21-11-9-19(10-12-21)17-26-13-15-27(16-14-26)23-25-22(18-28-23)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole?
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole has a molecular weight of 391.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 1447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).