2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H22N6O2S — CID 121106975

IUPAC2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)cc1
InChIInChI=1S/C23H22N6O2S/c1-2-31-18-6-3-16(4-7-18)20-14-22(25-15-24-20)28-9-11-29(12-10-28)23(30)17-5-8-19-21(13-17)27-32-26-19/h3-8,13-15H,2,9-12H2,1H3
InChIKeyAGHOBTBBGLAAMJ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.51
Rot. Bonds5

About 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121106975) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121106975
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)cc1
InChIInChI=1S/C23H22N6O2S/c1-2-31-18-6-3-16(4-7-18)20-14-22(25-15-24-20)28-9-11-29(12-10-28)23(30)17-5-8-19-21(13-17)27-32-26-19/h3-8,13-15H,2,9-12H2,1H3
InChIKeyAGHOBTBBGLAAMJ-UHFFFAOYSA-N
XLogP3.51
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107045
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121106975) is 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)ncn2)cc1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is AGHOBTBBGLAAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-2-31-18-6-3-16(4-7-18)20-14-22(25-15-24-20)28-9-11-29(12-10-28)23(30)17-5-8-19-21(13-17)27-32-26-19/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 446.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121106975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).