N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H27N7O2 — CID 126922397

IUPACN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4noc5c4CCCC5)C3)nn12
InChIInChI=1S/C21H27N7O2/c1-21(2,3)20-24-23-16-8-9-17(25-28(16)20)27-11-13(12-27)10-22-19(29)18-14-6-4-5-7-15(14)30-26-18/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,29)
InChIKeySYCDQAFYGQKKCD-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.15
Rot. Bonds4

About N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 126922397) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID126922397
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4noc5c4CCCC5)C3)nn12
InChIInChI=1S/C21H27N7O2/c1-21(2,3)20-24-23-16-8-9-17(25-28(16)20)27-11-13(12-27)10-22-19(29)18-14-6-4-5-7-15(14)30-26-18/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,29)
InChIKeySYCDQAFYGQKKCD-UHFFFAOYSA-N
XLogP2.15
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 126922397) is N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)c1nnc2ccc(N3CC(CNC(=O)c4noc5c4CCCC5)C3)nn12.
What is the InChIKey of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is SYCDQAFYGQKKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-21(2,3)20-24-23-16-8-9-17(25-28(16)20)27-11-13(12-27)10-22-19(29)18-14-6-4-5-7-15(14)30-26-18/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,29).
What are the key properties of N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 126922397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).