6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

C23H23N5OS — CID 108775283

IUPAC6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN(c4cc(-c5ccccc5)nc(C)n4)CC3)sc2c1
InChIInChI=1S/C23H23N5OS/c1-16-24-20(17-6-4-3-5-7-17)15-22(25-16)27-10-12-28(13-11-27)23-26-19-9-8-18(29-2)14-21(19)30-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyUOWATUQJQZNSNP-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.40
Rot. Bonds4

About 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 108775283) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID108775283
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCN(c4cc(-c5ccccc5)nc(C)n4)CC3)sc2c1
InChIInChI=1S/C23H23N5OS/c1-16-24-20(17-6-4-3-5-7-17)15-22(25-16)27-10-12-28(13-11-27)23-26-19-9-8-18(29-2)14-21(19)30-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyUOWATUQJQZNSNP-UHFFFAOYSA-N
XLogP4.40
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 121081547
2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16941566
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
[6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methanamine
CID 45222357
6-chloro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941570
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 44896245
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 108759839
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (CID 108775283) is 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is COc1ccc2nc(N3CCN(c4cc(-c5ccccc5)nc(C)n4)CC3)sc2c1.
What is the InChIKey of 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is UOWATUQJQZNSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-24-20(17-6-4-3-5-7-17)15-22(25-16)27-10-12-28(13-11-27)23-26-19-9-8-18(29-2)14-21(19)30-23/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 417.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 108775283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).