[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H20N6O4S — CID 70682148

IUPAC[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20N6O4S/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2
InChIKeySFGOSMWGGBAPSM-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.59
Rot. Bonds4

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 70682148) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID70682148
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20N6O4S/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2
InChIKeySFGOSMWGGBAPSM-UHFFFAOYSA-N
XLogP0.59
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 22430710
(2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1-quinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705833
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyclopentylpiperidine-3-carboxamide
CID 4306785
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
(3R)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 7014300
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propan-1-one
CID 15998652
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91908155

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 70682148) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is SFGOSMWGGBAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c26-19(24-10-8-23(9-11-24)15-4-6-20-7-5-15)14-12-25(13-14)30(27,28)17-3-1-2-16-18(17)22-29-21-16/h1-7,14H,8-13H2.
What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 428.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 70682148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).