4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

C25H26N4O4S2 — CID 59612500

IUPAC4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1
InChIInChI=1S/C25H26N4O4S2/c1-34(30,31)22-10-8-21(9-11-22)23-3-2-12-29-25(23)26-24(27-29)17-19-4-6-20(7-5-19)18-28-13-15-35(32,33)16-14-28/h2-12H,13-18H2,1H3
InChIKeyUCHUBYUKWGGYCS-UHFFFAOYSA-N
MW510.64 g/mol
LogP2.62
Rot. Bonds6

About 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59612500) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID59612500
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1
InChIInChI=1S/C25H26N4O4S2/c1-34(30,31)22-10-8-21(9-11-22)23-3-2-12-29-25(23)26-24(27-29)17-19-4-6-20(7-5-19)18-28-13-15-35(32,33)16-14-28/h2-12H,13-18H2,1H3
InChIKeyUCHUBYUKWGGYCS-UHFFFAOYSA-N
XLogP2.62
TPSA101.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70929395
8-(4-methylsulfonylphenyl)-2-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59612354
8-(4-methylsulfonylphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67481528
4-[[3-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]methyl]morpholine
CID 173109854
8-(4-methylsulfonylphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;hydrochloride
CID 68775120
2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 59612428
1,2-bis(3-methoxyphenyl)-1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 68796293
2-chloro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridine;8-(4-methylsulfonylphenyl)-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 162098648
N-(4-methylsulfonylphenyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70929580
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
1-[4-[[8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanol
CID 70929382

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide (CID 59612500) is 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1.
What is the InChIKey of 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is UCHUBYUKWGGYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-34(30,31)22-10-8-21(9-11-22)23-3-2-12-29-25(23)26-24(27-29)17-19-4-6-20(7-5-19)18-28-13-15-35(32,33)16-14-28/h2-12H,13-18H2,1H3.
What are the key properties of 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 510.64 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59612500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).