4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

C24H19N5O4S3 — CID 175996098

IUPAC4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)C2CN(S(=O)(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C24H19N5O4S3/c25-11-17-1-5-19(6-2-17)22-13-27-14-23-24(22)34-10-9-29(23)36(32,33)21-15-28(16-21)35(30,31)20-7-3-18(12-26)4-8-20/h1-8,13-14,21H,9-10,15-16H2
InChIKeyXRAAGSZFACBVIR-UHFFFAOYSA-N
MW537.65 g/mol
LogP2.81
Rot. Bonds5

About 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile

4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (PubChem CID 175996098) has the molecular formula C24H19N5O4S3 and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
PubChem CID175996098
Molecular FormulaC24H19N5O4S3
Molecular Weight537.65 g/mol
Exact Mass537.06
IUPAC Name4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)C2CN(S(=O)(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C24H19N5O4S3/c25-11-17-1-5-19(6-2-17)22-13-27-14-23-24(22)34-10-9-29(23)36(32,33)21-15-28(16-21)35(30,31)20-7-3-18(12-26)4-8-20/h1-8,13-14,21H,9-10,15-16H2
InChIKeyXRAAGSZFACBVIR-UHFFFAOYSA-N
XLogP2.81
TPSA135.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175995856
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175996278
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 175996107
4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175995945
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
CID 113356691
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile (CID 175996098) is 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2SCCN3S(=O)(=O)C2CN(S(=O)(=O)c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
The InChIKey is XRAAGSZFACBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S3/c25-11-17-1-5-19(6-2-17)22-13-27-14-23-24(22)34-10-9-29(23)36(32,33)21-15-28(16-21)35(30,31)20-7-3-18(12-26)4-8-20/h1-8,13-14,21H,9-10,15-16H2.
What are the key properties of 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile?
4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile has a molecular weight of 537.65 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile is sourced from PubChem (CID 175996098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).