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

C25H23N3O2S — CID 26843254

IUPAC[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C25H23N3O2S/c1-18-7-5-12-22-23(18)26-25(31-22)28-15-13-27(14-16-28)24(29)19-8-6-11-21(17-19)30-20-9-3-2-4-10-20/h2-12,17H,13-16H2,1H3
InChIKeyWRCURMIJRQNCDU-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.36
Rot. Bonds4

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

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 26843254) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID26843254
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C25H23N3O2S/c1-18-7-5-12-22-23(18)26-25(31-22)28-15-13-27(14-16-28)24(29)19-8-6-11-21(17-19)30-20-9-3-2-4-10-20/h2-12,17H,13-16H2,1H3
InChIKeyWRCURMIJRQNCDU-UHFFFAOYSA-N
XLogP5.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41115812
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone (CID 26843254) is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone is Cc1cccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12.
What is the InChIKey of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is WRCURMIJRQNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-18-7-5-12-22-23(18)26-25(31-22)28-15-13-27(14-16-28)24(29)19-8-6-11-21(17-19)30-20-9-3-2-4-10-20/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 429.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 26843254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).