N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide

C20H26N7OS+ — CID 155289408

IUPACN-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@]3(CCN(c4cc(C)[n+]5cc[nH]c5n4)C3)C2)s1
InChIInChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/p+1/t20-/m0/s1
InChIKeyRJDUUKXZMXIWIE-FQEVSTJZSA-O
MW412.54 g/mol
LogP1.97
Rot. Bonds4

About N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 155289408) has the molecular formula C20H26N7OS+ and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID155289408
Molecular FormulaC20H26N7OS+
Molecular Weight412.54 g/mol
Exact Mass412.19
IUPAC NameN-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@]3(CCN(c4cc(C)[n+]5cc[nH]c5n4)C3)C2)s1
InChIInChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/p+1/t20-/m0/s1
InChIKeyRJDUUKXZMXIWIE-FQEVSTJZSA-O
XLogP1.97
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

N-[5-[[2-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 162654867
N-[5-[[2-(2,6-dimethylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135301919
N-[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-thiazol-2-yl]acetamide
CID 162661748
N-[5-[[(5S)-2-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 155804590
N-[2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-6-methylpyrimidin-4-yl]-5-methyl-1,3-thiazol-2-amine
CID 155985352

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 155289408) is N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@]3(CCN(c4cc(C)[n+]5cc[nH]c5n4)C3)C2)s1.
What is the InChIKey of N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RJDUUKXZMXIWIE-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/p+1/t20-/m0/s1.
What are the key properties of N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(5S)-2-(5-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).