[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

C24H24ClN5OS — CID 50882763

IUPAC[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccccc5C)CC4)c(Cl)ccc3s2)n1
InChIInChI=1S/C24H24ClN5OS/c1-15-6-4-5-7-18(15)23(31)29-12-10-28(11-13-29)22-19(25)8-9-20-21(22)26-24(32-20)30-17(3)14-16(2)27-30/h4-9,14H,10-13H2,1-3H3
InChIKeyKGMARDZMXDTIBH-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.02
Rot. Bonds3

About [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone

[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 50882763) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID50882763
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccccc5C)CC4)c(Cl)ccc3s2)n1
InChIInChI=1S/C24H24ClN5OS/c1-15-6-4-5-7-18(15)23(31)29-12-10-28(11-13-29)22-19(25)8-9-20-21(22)26-24(32-20)30-17(3)14-16(2)27-30/h4-9,14H,10-13H2,1-3H3
InChIKeyKGMARDZMXDTIBH-UHFFFAOYSA-N
XLogP5.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole
CID 121241130
(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-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7539555
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 50882627
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 41116855
[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-phenylmethanone
CID 50882821
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983375

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone (CID 50882763) is [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is Cc1cc(C)n(-c2nc3c(N4CCN(C(=O)c5ccccc5C)CC4)c(Cl)ccc3s2)n1.
What is the InChIKey of [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is KGMARDZMXDTIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-15-6-4-5-7-18(15)23(31)29-12-10-28(11-13-29)22-19(25)8-9-20-21(22)26-24(32-20)30-17(3)14-16(2)27-30/h4-9,14H,10-13H2,1-3H3.
What are the key properties of [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone?
[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 466.01 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 50882763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).