3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C18H22N6O3S2 — CID 131652032

IUPAC3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CC1c1nnc2ccc(C(=O)NCc3cccs3)cn12
InChIInChI=1S/C18H22N6O3S2/c1-22-7-8-23(29(2,26)27)12-15(22)17-21-20-16-6-5-13(11-24(16)17)18(25)19-10-14-4-3-9-28-14/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H,19,25)
InChIKeyVUJVYCSXCDKABB-UHFFFAOYSA-N
MW434.55 g/mol
LogP0.97
Rot. Bonds5

About 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 131652032) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID131652032
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC Name3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CC1c1nnc2ccc(C(=O)NCc3cccs3)cn12
InChIInChI=1S/C18H22N6O3S2/c1-22-7-8-23(29(2,26)27)12-15(22)17-21-20-16-6-5-13(11-24(16)17)18(25)19-10-14-4-3-9-28-14/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H,19,25)
InChIKeyVUJVYCSXCDKABB-UHFFFAOYSA-N
XLogP0.97
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657175
3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646915
3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448657
[3-[(2S)-1-methyl-4-methylsulfonylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-morpholin-4-ylmethanone
CID 98776711
3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155838456
3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075504
3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661552
N-benzyl-3-[(2R)-4-benzyl-1-methylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448640
N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 98776744
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131654388
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837905
3-(1,4-dimethylpiperazin-2-yl)-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131638547

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 131652032) is 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN1CCN(S(C)(=O)=O)CC1c1nnc2ccc(C(=O)NCc3cccs3)cn12.
What is the InChIKey of 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is VUJVYCSXCDKABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-22-7-8-23(29(2,26)27)12-15(22)17-21-20-16-6-5-13(11-24(16)17)18(25)19-10-14-4-3-9-28-14/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H,19,25).
What are the key properties of 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 131652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).