N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H23N8OS+ — CID 155289409

IUPACN-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC3(CCN(c4cc(C)nc5nc[nH][n+]45)C3)C2)s1
InChIInChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)/p+1
InChIKeyDSEWUBFXIVTHKH-UHFFFAOYSA-O
MW399.50 g/mol
LogP0.98
Rot. Bonds4

About N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 155289409) has the molecular formula C18H23N8OS+ and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID155289409
Molecular FormulaC18H23N8OS+
Molecular Weight399.50 g/mol
Exact Mass399.17
IUPAC NameN-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC3(CCN(c4cc(C)nc5nc[nH][n+]45)C3)C2)s1
InChIInChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)/p+1
InChIKeyDSEWUBFXIVTHKH-UHFFFAOYSA-O
XLogP0.98
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 155289409) is N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC3(CCN(c4cc(C)nc5nc[nH][n+]45)C3)C2)s1.
What is the InChIKey of N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DSEWUBFXIVTHKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)/p+1.
What are the key properties of N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[7-(5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155289409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).