2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole

C17H25N3S — CID 104632195

IUPAC2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCCC1CNC(C(C)C)CN1Cc1nc2ccccc2s1
InChIInChI=1S/C17H25N3S/c1-4-13-9-18-15(12(2)3)10-20(13)11-17-19-14-7-5-6-8-16(14)21-17/h5-8,12-13,15,18H,4,9-11H2,1-3H3
InChIKeyXZSREBOJZWUGCF-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.50
Rot. Bonds4

About 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole

2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 104632195) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
PubChem CID104632195
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
SMILESCCC1CNC(C(C)C)CN1Cc1nc2ccccc2s1
InChIInChI=1S/C17H25N3S/c1-4-13-9-18-15(12(2)3)10-20(13)11-17-19-14-7-5-6-8-16(14)21-17/h5-8,12-13,15,18H,4,9-11H2,1-3H3
InChIKeyXZSREBOJZWUGCF-UHFFFAOYSA-N
XLogP3.50
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethyl-1-[(6-methyl-3-pyridinyl)methyl]-5-propan-2-ylpiperazine
CID 64938382
2-ethyl-1-[(4-methylphenyl)methyl]-5-propan-2-ylpiperazine
CID 64832516
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
3-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-5-methyl-1,2-oxazole
CID 64938538
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine
CID 79206645
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632221
2-[(2,2-dimethyl-5-propylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632219
5-butan-2-yl-1-[(5-chlorothiophen-2-yl)methyl]-2-ethylpiperazine
CID 64850155

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole (CID 104632195) is 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole is CCC1CNC(C(C)C)CN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is XZSREBOJZWUGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-13-9-18-15(12(2)3)10-20(13)11-17-19-14-7-5-6-8-16(14)21-17/h5-8,12-13,15,18H,4,9-11H2,1-3H3.
What are the key properties of 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole?
2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 303.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 104632195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).