1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C20H21N3OS — CID 2102399

IUPAC1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)c1C
InChIInChI=1S/C20H21N3OS/c1-14-4-3-5-18(15(14)2)22-8-10-23(11-9-22)20(24)16-6-7-17-19(12-16)25-13-21-17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyLEQOEQSXQOTOPI-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.88
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 2102399) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID2102399
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)c1C
InChIInChI=1S/C20H21N3OS/c1-14-4-3-5-18(15(14)2)22-8-10-23(11-9-22)20(24)16-6-7-17-19(12-16)25-13-21-17/h3-7,12-13H,8-11H2,1-2H3
InChIKeyLEQOEQSXQOTOPI-UHFFFAOYSA-N
XLogP3.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
1,3-benzothiazol-6-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337698
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
1,3-benzothiazol-6-yl-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122332753
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 17217267

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 2102399) is 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)c1C.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is LEQOEQSXQOTOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-4-3-5-18(15(14)2)22-8-10-23(11-9-22)20(24)16-6-7-17-19(12-16)25-13-21-17/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 351.48 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2102399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).