2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole

C18H23N5S — CID 50896135

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole
SMILESCCN1CCN(c2ccc3nc(-n4nc(C)cc4C)sc3c2)CC1
InChIInChI=1S/C18H23N5S/c1-4-21-7-9-22(10-8-21)15-5-6-16-17(12-15)24-18(19-16)23-14(3)11-13(2)20-23/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyCDCBMYHIFYDLFA-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.24
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole

2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 50896135) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID50896135
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole
SMILESCCN1CCN(c2ccc3nc(-n4nc(C)cc4C)sc3c2)CC1
InChIInChI=1S/C18H23N5S/c1-4-21-7-9-22(10-8-21)15-5-6-16-17(12-15)24-18(19-16)23-14(3)11-13(2)20-23/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyCDCBMYHIFYDLFA-UHFFFAOYSA-N
XLogP3.24
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole (CID 50896135) is 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole is CCN1CCN(c2ccc3nc(-n4nc(C)cc4C)sc3c2)CC1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is CDCBMYHIFYDLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-4-21-7-9-22(10-8-21)15-5-6-16-17(12-15)24-18(19-16)23-14(3)11-13(2)20-23/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole?
2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 341.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 50896135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).