3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide

C18H20N8O3S2 — CID 71453604

IUPAC3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ncns4)n3)cc2)CC1
InChIInChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27)
InChIKeyKZIAOAADZPTJQN-UHFFFAOYSA-N
MW460.55 g/mol
LogP0.77
Rot. Bonds5

About 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide

3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide (PubChem CID 71453604) has the molecular formula C18H20N8O3S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide
PubChem CID71453604
Molecular FormulaC18H20N8O3S2
Molecular Weight460.55 g/mol
Exact Mass460.11
IUPAC Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ncns4)n3)cc2)CC1
InChIInChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27)
InChIKeyKZIAOAADZPTJQN-UHFFFAOYSA-N
XLogP0.77
TPSA147.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide (CID 71453604) is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4ncns4)n3)cc2)CC1.
What is the InChIKey of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide?
The InChIKey is KZIAOAADZPTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S2/c1-25-6-8-26(9-7-25)31(28,29)13-4-2-12(3-5-13)14-10-20-16(19)15(23-14)17(27)24-18-21-11-22-30-18/h2-5,10-11H,6-9H2,1H3,(H2,19,20)(H,21,22,24,27).
What are the key properties of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide?
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,2,4-thiadiazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 71453604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).