4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C23H29N3O3S — CID 163352758

IUPAC4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCN(c3nc4c(C)ccc(C)c4s3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29N3O3S/c1-15-6-7-16(2)22-19(15)24-23(30-22)26-12-10-25(11-13-26)14-17-8-9-18(27-3)21(29-5)20(17)28-4/h6-9H,10-14H2,1-5H3
InChIKeyYDJRRHYUHHTGBT-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.26
Rot. Bonds6

About 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 163352758) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID163352758
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(CN2CCN(c3nc4c(C)ccc(C)c4s3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29N3O3S/c1-15-6-7-16(2)22-19(15)24-23(30-22)26-12-10-25(11-13-26)14-17-8-9-18(27-3)21(29-5)20(17)28-4/h6-9H,10-14H2,1-5H3
InChIKeyYDJRRHYUHHTGBT-UHFFFAOYSA-N
XLogP4.26
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 90601975
2-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 163357036
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one
CID 71660532
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
2,3-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897503
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 163352758) is 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(CN2CCN(c3nc4c(C)ccc(C)c4s3)CC2)c(OC)c1OC.
What is the InChIKey of 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is YDJRRHYUHHTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15-6-7-16(2)22-19(15)24-23(30-22)26-12-10-25(11-13-26)14-17-8-9-18(27-3)21(29-5)20(17)28-4/h6-9H,10-14H2,1-5H3.
What are the key properties of 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 427.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 163352758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).