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

C22H30N4O3S — CID 90461627

IUPACN-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCCC3C4CC5CC(C4)CC3C5)c(C3CC3)cn12
InChIInChI=1S/C22H30N4O3S/c1-30(27,28)25-22-24-23-21-11-20(19(12-26(21)22)15-2-3-15)29-5-4-18-16-7-13-6-14(9-16)10-17(18)8-13/h11-18H,2-10H2,1H3,(H,24,25)
InChIKeyCPGYEVDUKRAEDN-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.82
Rot. Bonds7

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

N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (PubChem CID 90461627) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
PubChem CID90461627
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc2cc(OCCC3C4CC5CC(C4)CC3C5)c(C3CC3)cn12
InChIInChI=1S/C22H30N4O3S/c1-30(27,28)25-22-24-23-21-11-20(19(12-26(21)22)15-2-3-15)29-5-4-18-16-7-13-6-14(9-16)10-17(18)8-13/h11-18H,2-10H2,1H3,(H,24,25)
InChIKeyCPGYEVDUKRAEDN-UHFFFAOYSA-N
XLogP3.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide (CID 90461627) is N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc2cc(OCCC3C4CC5CC(C4)CC3C5)c(C3CC3)cn12.
What is the InChIKey of N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
The InChIKey is CPGYEVDUKRAEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-30(27,28)25-22-24-23-21-11-20(19(12-26(21)22)15-2-3-15)29-5-4-18-16-7-13-6-14(9-16)10-17(18)8-13/h11-18H,2-10H2,1H3,(H,24,25).
What are the key properties of N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide?
N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(2-adamantyl)ethoxy]-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 90461627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).