2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

C22H27N3O4S — CID 90601970

IUPAC2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1
InChIInChI=1S/C22H27N3O4S/c1-26-16-5-6-17(27-2)15(13-16)14-24-9-11-25(12-10-24)22-23-20-18(28-3)7-8-19(29-4)21(20)30-22/h5-8,13H,9-12,14H2,1-4H3
InChIKeyYXUFTLVAUOSUGJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.65
Rot. Bonds7

About 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (PubChem CID 90601970) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
PubChem CID90601970
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1
InChIInChI=1S/C22H27N3O4S/c1-26-16-5-6-17(27-2)15(13-16)14-24-9-11-25(12-10-24)22-23-20-18(28-3)7-8-19(29-4)21(20)30-22/h5-8,13H,9-12,14H2,1-4H3
InChIKeyYXUFTLVAUOSUGJ-UHFFFAOYSA-N
XLogP3.65
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 90601975
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxypyrimidine
CID 18095536
2-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 163357036
4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 163352758
7-chloro-4-methoxy-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941569
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (CID 90601970) is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is COc1ccc(OC)c(CN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The InChIKey is YXUFTLVAUOSUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-26-16-5-6-17(27-2)15(13-16)14-24-9-11-25(12-10-24)22-23-20-18(28-3)7-8-19(29-4)21(20)30-22/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole has a molecular weight of 429.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 90601970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).