4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole

C21H24N8S — CID 167502570

IUPAC4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole
SMILESCC1(C)CN(c2ncc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)CC(C)(C)N1
InChIInChI=1S/C21H24N8S/c1-20(2)10-29(11-21(3,4)28-20)19-22-9-16(26-27-19)15-6-5-14(13-7-24-25-8-13)17-18(15)30-12-23-17/h5-9,12,28H,10-11H2,1-4H3,(H,24,25)
InChIKeyBWPHPUGXCKFHFY-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.51
Rot. Bonds3

About 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole

4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole (PubChem CID 167502570) has the molecular formula C21H24N8S and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole
PubChem CID167502570
Molecular FormulaC21H24N8S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole
SMILESCC1(C)CN(c2ncc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)CC(C)(C)N1
InChIInChI=1S/C21H24N8S/c1-20(2)10-29(11-21(3,4)28-20)19-22-9-16(26-27-19)15-6-5-14(13-7-24-25-8-13)17-18(15)30-12-23-17/h5-9,12,28H,10-11H2,1-4H3,(H,24,25)
InChIKeyBWPHPUGXCKFHFY-UHFFFAOYSA-N
XLogP3.51
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole?
The IUPAC name of 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole (CID 167502570) is 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole is CC1(C)CN(c2ncc(-c3ccc(-c4cn[nH]c4)c4ncsc34)nn2)CC(C)(C)N1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole?
The InChIKey is BWPHPUGXCKFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8S/c1-20(2)10-29(11-21(3,4)28-20)19-22-9-16(26-27-19)15-6-5-14(13-7-24-25-8-13)17-18(15)30-12-23-17/h5-9,12,28H,10-11H2,1-4H3,(H,24,25).
What are the key properties of 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole?
4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole has a molecular weight of 420.55 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-7-[3-(3,3,5,5-tetramethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 167502570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).