2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone

C16H21N5OS — CID 126891901

IUPAC2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone
SMILESCCN1CCN(C2CN(C(=O)c3ccc4nsnc4c3)C2)CC1
InChIInChI=1S/C16H21N5OS/c1-2-19-5-7-20(8-6-19)13-10-21(11-13)16(22)12-3-4-14-15(9-12)18-23-17-14/h3-4,9,13H,2,5-8,10-11H2,1H3
InChIKeyJOHDAGOZFYRZCL-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.15
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone (PubChem CID 126891901) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone
PubChem CID126891901
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone
SMILESCCN1CCN(C2CN(C(=O)c3ccc4nsnc4c3)C2)CC1
InChIInChI=1S/C16H21N5OS/c1-2-19-5-7-20(8-6-19)13-10-21(11-13)16(22)12-3-4-14-15(9-12)18-23-17-14/h3-4,9,13H,2,5-8,10-11H2,1H3
InChIKeyJOHDAGOZFYRZCL-UHFFFAOYSA-N
XLogP1.15
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 126891939
(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 95309072
3-[1-(2,1,3-benzothiadiazole-5-carbonyl)azetidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814801
2,1,3-benzothiadiazol-5-yl-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]methanone
CID 122160856
2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190446
2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566856
2,1,3-benzothiadiazol-5-yl-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 71809204
2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 131702364
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336053
4-[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]-1-methylpiperazin-2-one
CID 146024362
1-[4-[1-(3-hydroxybenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582046

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone (CID 126891901) is 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone is CCN1CCN(C2CN(C(=O)c3ccc4nsnc4c3)C2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone?
The InChIKey is JOHDAGOZFYRZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-19-5-7-20(8-6-19)13-10-21(11-13)16(22)12-3-4-14-15(9-12)18-23-17-14/h3-4,9,13H,2,5-8,10-11H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 126891901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).