[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone

C26H25N3O2S — CID 41027399

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc2c1C
InChIInChI=1S/C26H25N3O2S/c1-18-11-12-23-24(19(18)2)27-26(32-23)29-15-13-28(14-16-29)25(30)20-7-6-10-22(17-20)31-21-8-4-3-5-9-21/h3-12,17H,13-16H2,1-2H3
InChIKeyXNDZFIPRVFQVLU-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.67
Rot. Bonds4

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

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 41027399) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID41027399
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1ccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc2c1C
InChIInChI=1S/C26H25N3O2S/c1-18-11-12-23-24(19(18)2)27-26(32-23)29-15-13-28(14-16-29)25(30)20-7-6-10-22(17-20)31-21-8-4-3-5-9-21/h3-12,17H,13-16H2,1-2H3
InChIKeyXNDZFIPRVFQVLU-UHFFFAOYSA-N
XLogP5.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
CID 44898808
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 121081490
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone (CID 41027399) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone is Cc1ccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc2c1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is XNDZFIPRVFQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-11-12-23-24(19(18)2)27-26(32-23)29-15-13-28(14-16-29)25(30)20-7-6-10-22(17-20)31-21-8-4-3-5-9-21/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 443.57 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 41027399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).