[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C22H25N3O5S — CID 41116878

IUPAC[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-27-15-11-14(12-16(13-15)28-2)21(26)24-7-9-25(10-8-24)22-23-19-18(31-22)6-5-17(29-3)20(19)30-4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyFEZPVVVBCILLHD-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.29
Rot. Bonds6

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

[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 41116878) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID41116878
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-27-15-11-14(12-16(13-15)28-2)21(26)24-7-9-25(10-8-24)22-23-19-18(31-22)6-5-17(29-3)20(19)30-4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyFEZPVVVBCILLHD-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-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116948
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41116919
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 41116878) is [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)c1.
What is the InChIKey of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is FEZPVVVBCILLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-27-15-11-14(12-16(13-15)28-2)21(26)24-7-9-25(10-8-24)22-23-19-18(31-22)6-5-17(29-3)20(19)30-4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of [4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-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-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 41116878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).