2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate

C21H23ClN4O6S — CID 136617860

IUPAC2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate
SMILESCC1(c2cc(NC(=O)Cc3ccc(-c4c[nH+]c(N)c(Cl)c4)cc3)on2)COC1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H19ClN4O3.CH4O3S/c1-20(10-27-11-20)16-8-18(28-25-16)24-17(26)6-12-2-4-13(5-3-12)14-7-15(21)19(22)23-9-14;1-5(2,3)4/h2-5,7-9H,6,10-11H2,1H3,(H2,22,23)(H,24,26);1H3,(H,2,3,4)
InChIKeyFPDVVQNKNNSRLM-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.02
Rot. Bonds5

About 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate

2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate (PubChem CID 136617860) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate.

Molecular Properties

Compound Name2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate
PubChem CID136617860
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC Name2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate
SMILESCC1(c2cc(NC(=O)Cc3ccc(-c4c[nH+]c(N)c(Cl)c4)cc3)on2)COC1.CS(=O)(=O)[O-]
InChIInChI=1S/C20H19ClN4O3.CH4O3S/c1-20(10-27-11-20)16-8-18(28-25-16)24-17(26)6-12-2-4-13(5-3-12)14-7-15(21)19(22)23-9-14;1-5(2,3)4/h2-5,7-9H,6,10-11H2,1H3,(H2,22,23)(H,24,26);1H3,(H,2,3,4)
InChIKeyFPDVVQNKNNSRLM-UHFFFAOYSA-N
XLogP2.02
TPSA161.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-amino-5-fluoro-3-pyridinyl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide
CID 89401040
2-[4-(6-amino-3-pyridinyl)phenyl]-N-[3-(1-fluorocyclobutyl)-1,2-oxazol-5-yl]acetamide
CID 71245920
5-amino-3-[4-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-(1-methylcyclopropyl)pyrazole-4-carboxamide
CID 164765642
2-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]acetamide
CID 51030541
5-amino-3-[5-[2-[[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-2-pyridinyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 163291934
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-chlorophenyl)acetamide
CID 59420457
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide
CID 163291900
(3-methyloxetan-3-yl)methyl 2-[4-(methylsulfamoyl)phenyl]acetate
CID 99783488
5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide
CID 164765622
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7517994
[3-(1-methylcyclopentyl)-1,2-oxazol-5-yl]urea
CID 68734787
2-[4-(6-amino-3-pyridinyl)phenyl]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
CID 66967919

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate?
The IUPAC name of 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate (CID 136617860) is 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate.
What is the SMILES notation for 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate?
The canonical SMILES for 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate is CC1(c2cc(NC(=O)Cc3ccc(-c4c[nH+]c(N)c(Cl)c4)cc3)on2)COC1.CS(=O)(=O)[O-].
What is the InChIKey of 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate?
The InChIKey is FPDVVQNKNNSRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3.CH4O3S/c1-20(10-27-11-20)16-8-18(28-25-16)24-17(26)6-12-2-4-13(5-3-12)14-7-15(21)19(22)23-9-14;1-5(2,3)4/h2-5,7-9H,6,10-11H2,1H3,(H2,22,23)(H,24,26);1H3,(H,2,3,4).
What are the key properties of 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate?
2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate has a molecular weight of 494.96 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-5-chloropyridin-1-ium-3-yl)phenyl]-N-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]acetamide;methanesulfonate is sourced from PubChem (CID 136617860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).