2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole

C15H21N3S — CID 63861175

IUPAC2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
SMILESCC1CN(C(C)c2nc3ccccc3s2)CC(C)N1
InChIInChI=1S/C15H21N3S/c1-10-8-18(9-11(2)16-10)12(3)15-17-13-6-4-5-7-14(13)19-15/h4-7,10-12,16H,8-9H2,1-3H3
InChIKeyQDMAWQOXIOELMI-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.04
Rot. Bonds2

About 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole

2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole (PubChem CID 63861175) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
PubChem CID63861175
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
SMILESCC1CN(C(C)c2nc3ccccc3s2)CC(C)N1
InChIInChI=1S/C15H21N3S/c1-10-8-18(9-11(2)16-10)12(3)15-17-13-6-4-5-7-14(13)19-15/h4-7,10-12,16H,8-9H2,1-3H3
InChIKeyQDMAWQOXIOELMI-UHFFFAOYSA-N
XLogP3.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylpiperidin-4-amine
CID 79879106
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65068157
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 46697348
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole (CID 63861175) is 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole is CC1CN(C(C)c2nc3ccccc3s2)CC(C)N1.
What is the InChIKey of 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole?
The InChIKey is QDMAWQOXIOELMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-10-8-18(9-11(2)16-10)12(3)15-17-13-6-4-5-7-14(13)19-15/h4-7,10-12,16H,8-9H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole?
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole has a molecular weight of 275.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 63861175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).