2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole

C22H25N7S — CID 162645347

IUPAC2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole
SMILESCc1cc(N2CCC3(CCN(Cc4ccc5sc(C)nc5c4)C3)C2)n2ncnc2n1
InChIInChI=1S/C22H25N7S/c1-15-9-20(29-21(25-15)23-14-24-29)28-8-6-22(13-28)5-7-27(12-22)11-17-3-4-19-18(10-17)26-16(2)30-19/h3-4,9-10,14H,5-8,11-13H2,1-2H3
InChIKeyRAIQDPRWZXFCFC-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.45
Rot. Bonds3

About 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole

2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole (PubChem CID 162645347) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole
PubChem CID162645347
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole
SMILESCc1cc(N2CCC3(CCN(Cc4ccc5sc(C)nc5c4)C3)C2)n2ncnc2n1
InChIInChI=1S/C22H25N7S/c1-15-9-20(29-21(25-15)23-14-24-29)28-8-6-22(13-28)5-7-27(12-22)11-17-3-4-19-18(10-17)26-16(2)30-19/h3-4,9-10,14H,5-8,11-13H2,1-2H3
InChIKeyRAIQDPRWZXFCFC-UHFFFAOYSA-N
XLogP3.45
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole (CID 162645347) is 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole is Cc1cc(N2CCC3(CCN(Cc4ccc5sc(C)nc5c4)C3)C2)n2ncnc2n1.
What is the InChIKey of 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole?
The InChIKey is RAIQDPRWZXFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S/c1-15-9-20(29-21(25-15)23-14-24-29)28-8-6-22(13-28)5-7-27(12-22)11-17-3-4-19-18(10-17)26-16(2)30-19/h3-4,9-10,14H,5-8,11-13H2,1-2H3.
What are the key properties of 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole?
2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole has a molecular weight of 419.56 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 162645347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).