N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide

C23H30N4O3S — CID 91666633

IUPACN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
InChIInChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)
InChIKeyFPERPEQIXLOVIK-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.11
Rot. Bonds7

About N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide

N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide (PubChem CID 91666633) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
PubChem CID91666633
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1
InChIInChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)
InChIKeyFPERPEQIXLOVIK-UHFFFAOYSA-N
XLogP4.11
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide (CID 91666633) is N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide is O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1.
What is the InChIKey of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
The InChIKey is FPERPEQIXLOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26).
What are the key properties of N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide?
N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide has a molecular weight of 442.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 91666633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).