2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole

C15H21N3S — CID 104632221

IUPAC2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CNC(C)(C)CN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H21N3S/c1-11-8-16-15(2,3)10-18(11)9-14-17-12-6-4-5-7-13(12)19-14/h4-7,11,16H,8-10H2,1-3H3
InChIKeyUVAHRHSODSMWLO-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.87
Rot. Bonds2

About 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole

2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 104632221) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
PubChem CID104632221
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CNC(C)(C)CN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H21N3S/c1-11-8-16-15(2,3)10-18(11)9-14-17-12-6-4-5-7-13(12)19-14/h4-7,11,16H,8-10H2,1-3H3
InChIKeyUVAHRHSODSMWLO-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
CID 66208368
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[(2,2-dimethyl-5-propylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632219
2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632195
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole (CID 104632221) is 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole is CC1CNC(C)(C)CN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is UVAHRHSODSMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-8-16-15(2,3)10-18(11)9-14-17-12-6-4-5-7-13(12)19-14/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole?
2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 275.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 104632221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).