[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H25N3O4S — CID 41115812

IUPAC[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O4S/c1-14-6-5-7-18-19(14)23-22(30-18)25-10-8-24(9-11-25)21(26)15-12-16(27-2)20(29-4)17(13-15)28-3/h5-7,12-13H,8-11H2,1-4H3
InChIKeyYSDDZGOSUUAYFL-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.59
Rot. Bonds5

About [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 41115812) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID41115812
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H25N3O4S/c1-14-6-5-7-18-19(14)23-22(30-18)25-10-8-24(9-11-25)21(26)15-12-16(27-2)20(29-4)17(13-15)28-3/h5-7,12-13H,8-11H2,1-4H3
InChIKeyYSDDZGOSUUAYFL-UHFFFAOYSA-N
XLogP3.59
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903478
(5-bromothiophen-2-yl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115816
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 41115812) is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YSDDZGOSUUAYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-6-5-7-18-19(14)23-22(30-18)25-10-8-24(9-11-25)21(26)15-12-16(27-2)20(29-4)17(13-15)28-3/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 427.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 41115812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).