(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C22H23N5O3S — CID 62705488

IUPAC(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H23N5O3S/c28-22(26-12-10-25(11-13-26)19-4-7-23-8-5-19)18-15-27(16-18)31(29,30)21-3-1-2-17-14-24-9-6-20(17)21/h1-9,14,18H,10-13,15-16H2
InChIKeyGOKSDAYTCVNLDM-UHFFFAOYSA-N
MW437.53 g/mol
LogP1.60
Rot. Bonds4

About (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705488) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705488
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H23N5O3S/c28-22(26-12-10-25(11-13-26)19-4-7-23-8-5-19)18-15-27(16-18)31(29,30)21-3-1-2-17-14-24-9-6-20(17)21/h1-9,14,18H,10-13,15-16H2
InChIKeyGOKSDAYTCVNLDM-UHFFFAOYSA-N
XLogP1.60
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924
Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-(4-Fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CID 138105930
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
[4-(2-Fluorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5308986
(4-Pyridin-4-ylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylazetidin-3-yl)methanone
CID 62705315
[1-(1-Chloroisoquinolin-5-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705656
[4-(2-Chloro-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705660
[4-(2,6-Dimethyl-4-pyridinyl)piperazin-1-yl]-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)methanone
CID 62705661
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705831
[Hexahydro-5-(4-pyridinyl)pyrrolo[3,4-c]pyrrol-2(1H)-yl][1-(5-isoquinolinylsulfonyl)-3-azetidinyl]-methanone
CID 62705832

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705488) is (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is GOKSDAYTCVNLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-22(26-12-10-25(11-13-26)19-4-7-23-8-5-19)18-15-27(16-18)31(29,30)21-3-1-2-17-14-24-9-6-20(17)21/h1-9,14,18H,10-13,15-16H2.
What are the key properties of (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 437.53 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-5-ylsulfonylazetidin-3-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).