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

C22H25N3OS — CID 7577696

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C
InChIInChI=1S/C22H25N3OS/c1-14-5-7-18(13-16(14)3)21(26)24-9-11-25(12-10-24)22-23-20-17(4)15(2)6-8-19(20)27-22/h5-8,13H,9-12H2,1-4H3
InChIKeyFEBGVZFXRQQYDB-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.49
Rot. Bonds2

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

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 7577696) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID7577696
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C
InChIInChI=1S/C22H25N3OS/c1-14-5-7-18(13-16(14)3)21(26)24-9-11-25(12-10-24)22-23-20-17(4)15(2)6-8-19(20)27-22/h5-8,13H,9-12H2,1-4H3
InChIKeyFEBGVZFXRQQYDB-UHFFFAOYSA-N
XLogP4.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide
CID 7577604
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone (CID 7577696) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is FEBGVZFXRQQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-14-5-7-18(13-16(14)3)21(26)24-9-11-25(12-10-24)22-23-20-17(4)15(2)6-8-19(20)27-22/h5-8,13H,9-12H2,1-4H3.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 379.53 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 7577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).