4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole

C20H23N3O3S — CID 121081718

IUPAC4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-24-15-6-4-14(5-7-15)22-10-12-23(13-11-22)20-21-18-16(25-2)8-9-17(26-3)19(18)27-20/h4-9H,10-13H2,1-3H3
InChIKeyZOZDWKLXZVEYOE-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds5

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

4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121081718) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID121081718
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-24-15-6-4-14(5-7-15)22-10-12-23(13-11-22)20-21-18-16(25-2)8-9-17(26-3)19(18)27-20/h4-9H,10-13H2,1-3H3
InChIKeyZOZDWKLXZVEYOE-UHFFFAOYSA-N
XLogP3.65
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 121083673
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
2-[4-(2-fluorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081717
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
7-chloro-4-methoxy-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941569
4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)morpholine;hydrochloride
CID 16849828

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole (CID 121081718) is 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole is COc1ccc(N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1.
What is the InChIKey of 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is ZOZDWKLXZVEYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-24-15-6-4-14(5-7-15)22-10-12-23(13-11-22)20-21-18-16(25-2)8-9-17(26-3)19(18)27-20/h4-9H,10-13H2,1-3H3.
What are the key properties of 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole?
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 385.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121081718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).