[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone

C25H22ClN3O2S — CID 41116855

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12
InChIInChI=1S/C25H22ClN3O2S/c1-17-11-12-20(26)23-22(17)27-25(32-23)29-15-13-28(14-16-29)24(30)19-9-5-6-10-21(19)31-18-7-3-2-4-8-18/h2-12H,13-16H2,1H3
InChIKeyXQXDFJDVEKUWTI-UHFFFAOYSA-N
MW463.99 g/mol
LogP6.01
Rot. Bonds4

About [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone (PubChem CID 41116855) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone
PubChem CID41116855
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12
InChIInChI=1S/C25H22ClN3O2S/c1-17-11-12-20(26)23-22(17)27-25(32-23)29-15-13-28(14-16-29)24(30)19-9-5-6-10-21(19)31-18-7-3-2-4-8-18/h2-12H,13-16H2,1H3
InChIKeyXQXDFJDVEKUWTI-UHFFFAOYSA-N
XLogP6.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43983327
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539984
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 16879932
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 43983326

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone (CID 41116855) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone is Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is XQXDFJDVEKUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17-11-12-20(26)23-22(17)27-25(32-23)29-15-13-28(14-16-29)24(30)19-9-5-6-10-21(19)31-18-7-3-2-4-8-18/h2-12H,13-16H2,1H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 463.99 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 41116855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).