[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

C22H25N3O5S — CID 41116667

IUPAC[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c(OC)c1
InChIInChI=1S/C22H25N3O5S/c1-27-14-5-6-15(18(13-14)30-4)21(26)24-9-11-25(12-10-24)22-23-19-16(28-2)7-8-17(29-3)20(19)31-22/h5-8,13H,9-12H2,1-4H3
InChIKeyQCSIOUCABONMOW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.29
Rot. Bonds6

About [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 41116667) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID41116667
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c(OC)c1
InChIInChI=1S/C22H25N3O5S/c1-27-14-5-6-15(18(13-14)30-4)21(26)24-9-11-25(12-10-24)22-23-19-16(28-2)7-8-17(29-3)20(19)31-22/h5-8,13H,9-12H2,1-4H3
InChIKeyQCSIOUCABONMOW-UHFFFAOYSA-N
XLogP3.29
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 16848847
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983296

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 41116667) is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c(OC)c1.
What is the InChIKey of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is QCSIOUCABONMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-27-14-5-6-15(18(13-14)30-4)21(26)24-9-11-25(12-10-24)22-23-19-16(28-2)7-8-17(29-3)20(19)31-22/h5-8,13H,9-12H2,1-4H3.
What are the key properties of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 443.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 41116667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).