N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

C21H28N4O3S — CID 123465035

IUPACN-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCC12CC3CC(CC(C3)C1Oc1cc3nnc(NS(C)(=O)=O)n3cc1C1CC1)C2
InChIInChI=1S/C21H28N4O3S/c1-21-9-12-5-13(10-21)7-15(6-12)19(21)28-17-8-18-22-23-20(24-29(2,26)27)25(18)11-16(17)14-3-4-14/h8,11-15,19H,3-7,9-10H2,1-2H3,(H,23,24)
InChIKeyJEKKENADXCDEHN-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.57
Rot. Bonds5

About N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide

N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 123465035) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
PubChem CID123465035
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCC12CC3CC(CC(C3)C1Oc1cc3nnc(NS(C)(=O)=O)n3cc1C1CC1)C2
InChIInChI=1S/C21H28N4O3S/c1-21-9-12-5-13(10-21)7-15(6-12)19(21)28-17-8-18-22-23-20(24-29(2,26)27)25(18)11-16(17)14-3-4-14/h8,11-15,19H,3-7,9-10H2,1-2H3,(H,23,24)
InChIKeyJEKKENADXCDEHN-UHFFFAOYSA-N
XLogP3.57
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
CID 90461627
N-[6-cyclopropyl-7-[[(1S,2S,4R)-4-iodo-2,3,3-trimethylcyclohexyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
CID 126486887
N-[6-cyclopropyl-7-[(3-methyl-6-bicyclo[3.2.1]oct-1(7)-enyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
CID 126486744
N-[6-cyclopropyl-7-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
CID 118644980
N-[6-cyclopropyl-7-[(2,3,3-trimethylcyclohexyl)methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
CID 123530771
N-[7-(1-adamantylmethoxy)-6-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide;N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,1-difluoromethanesulfonamide;N-[7-(1-adamantylmethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide;N-[6-cyclopropyl-7-[(3,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide;N-[6-cyclopropyl-7-[(3,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide;N-[6-cyclopropyl-7-[[1-(trifluoromethyl)cyclopentyl]methoxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
CID 158917480
4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 123723079
3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine
CID 90456065
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
CID 91809401
1-[4-[(5-chloro-2-adamantyl)oxy]-5-cyclopropyl-2-fluorophenyl]-2-morpholin-4-ylsulfonylethanone
CID 147172596
1-methyladamantan-2-ol
CID 12697517
4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
CID 90015720

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 123465035) is N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is CC12CC3CC(CC(C3)C1Oc1cc3nnc(NS(C)(=O)=O)n3cc1C1CC1)C2.
What is the InChIKey of N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The InChIKey is JEKKENADXCDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-21-9-12-5-13(10-21)7-15(6-12)19(21)28-17-8-18-22-23-20(24-29(2,26)27)25(18)11-16(17)14-3-4-14/h8,11-15,19H,3-7,9-10H2,1-2H3,(H,23,24).
What are the key properties of N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-7-[(1-methyl-2-adamantyl)oxy]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 123465035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).