[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

C22H23N7O6S — CID 91321200

IUPAC[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
SMILES[H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)C2=C(C(N)=O)N(c3ccc(C)cn3)CC=N2)cc1
InChIInChI=1S/C22H23N7O6S/c1-14-2-7-17(26-12-14)28-9-8-25-18(19(28)20(23)30)21(31)29(13-36(32,33)34)16-5-3-15(4-6-16)27-10-11-35-22(27)24/h2-8,12,24H,9-11,13H2,1H3,(H2,23,30)(H,32,33,34)/b24-22-
InChIKeyNUWZZNOSUCBCGW-GYHWCHFESA-N
MW513.54 g/mol
LogP0.63
Rot. Bonds7

About [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (PubChem CID 91321200) has the molecular formula C22H23N7O6S and a molecular weight of 513.54 g/mol. Its IUPAC name is [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.

Molecular Properties

Compound Name[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
PubChem CID91321200
Molecular FormulaC22H23N7O6S
Molecular Weight513.54 g/mol
Exact Mass513.14
IUPAC Name[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
SMILES[H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)C2=C(C(N)=O)N(c3ccc(C)cn3)CC=N2)cc1
InChIInChI=1S/C22H23N7O6S/c1-14-2-7-17(26-12-14)28-9-8-25-18(19(28)20(23)30)21(31)29(13-36(32,33)34)16-5-3-15(4-6-16)27-10-11-35-22(27)24/h2-8,12,24H,9-11,13H2,1H3,(H2,23,30)(H,32,33,34)/b24-22-
InChIKeyNUWZZNOSUCBCGW-GYHWCHFESA-N
XLogP0.63
TPSA182.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?
The IUPAC name of [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (CID 91321200) is [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.
What is the SMILES notation for [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?
The canonical SMILES for [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is [H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)C2=C(C(N)=O)N(c3ccc(C)cn3)CC=N2)cc1.
What is the InChIKey of [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?
The InChIKey is NUWZZNOSUCBCGW-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N7O6S/c1-14-2-7-17(26-12-14)28-9-8-25-18(19(28)20(23)30)21(31)29(13-36(32,33)34)16-5-3-15(4-6-16)27-10-11-35-22(27)24/h2-8,12,24H,9-11,13H2,1H3,(H2,23,30)(H,32,33,34)/b24-22-.
What are the key properties of [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?
[N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid has a molecular weight of 513.54 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[6-carbamoyl-1-(5-methyl-2-pyridinyl)-2H-pyrazine-5-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is sourced from PubChem (CID 91321200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).