1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

C17H23N3OS — CID 7539819

IUPAC1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(C)c2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1
InChIInChI=1S/C17H23N3OS/c1-11(2)16(21)19-5-7-20(8-6-19)17-18-15-13(4)9-12(3)10-14(15)22-17/h9-11H,5-8H2,1-4H3
InChIKeySTZLASVHJUNDKS-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.22
Rot. Bonds2

About 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 7539819) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID7539819
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(C)c2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1
InChIInChI=1S/C17H23N3OS/c1-11(2)16(21)19-5-7-20(8-6-19)17-18-15-13(4)9-12(3)10-14(15)22-17/h9-11H,5-8H2,1-4H3
InChIKeySTZLASVHJUNDKS-UHFFFAOYSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
4,6-dimethyl-2-thiomorpholin-4-yl-1,3-benzothiazole
CID 171335889
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31775960
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 43983251
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one (CID 7539819) is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is Cc1cc(C)c2nc(N3CCN(C(=O)C(C)C)CC3)sc2c1.
What is the InChIKey of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is STZLASVHJUNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)16(21)19-5-7-20(8-6-19)17-18-15-13(4)9-12(3)10-14(15)22-17/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7539819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).