2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole

C26H29N5S — CID 108773898

IUPAC2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(N3CCN(c4nc(C)nc(C)c4Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C26H29N5S/c1-4-20-10-11-23-24(17-20)32-26(29-23)31-14-12-30(13-15-31)25-22(18(2)27-19(3)28-25)16-21-8-6-5-7-9-21/h5-11,17H,4,12-16H2,1-3H3
InChIKeyNAJOXRAODZXXLG-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.18
Rot. Bonds5

About 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole

2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole (PubChem CID 108773898) has the molecular formula C26H29N5S and a molecular weight of 443.62 g/mol. Its IUPAC name is 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
PubChem CID108773898
Molecular FormulaC26H29N5S
Molecular Weight443.62 g/mol
Exact Mass443.21
IUPAC Name2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(N3CCN(c4nc(C)nc(C)c4Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C26H29N5S/c1-4-20-10-11-23-24(17-20)32-26(29-23)31-14-12-30(13-15-31)25-22(18(2)27-19(3)28-25)16-21-8-6-5-7-9-21/h5-11,17H,4,12-16H2,1-3H3
InChIKeyNAJOXRAODZXXLG-UHFFFAOYSA-N
XLogP5.18
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole (CID 108773898) is 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole is CCc1ccc2nc(N3CCN(c4nc(C)nc(C)c4Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole?
The InChIKey is NAJOXRAODZXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5S/c1-4-20-10-11-23-24(17-20)32-26(29-23)31-14-12-30(13-15-31)25-22(18(2)27-19(3)28-25)16-21-8-6-5-7-9-21/h5-11,17H,4,12-16H2,1-3H3.
What are the key properties of 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole?
2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole has a molecular weight of 443.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole is sourced from PubChem (CID 108773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).