[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate

C20H20F3N7O4S — CID 123687260

IUPAC[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnccn1
InChIInChI=1S/C20H20F3N7O4S/c21-20(22,23)34-15-2-1-12(9-13(15)28-16(31)11-30-5-7-33-8-6-30)18(32)29-19(25)35-17(24)14-10-26-3-4-27-14/h1-4,9-10,24H,5-8,11H2,(H,28,31)(H2,25,29,32)/b24-17+
InChIKeyOCHNBNKZCIYZML-JJIBRWJFSA-N
MW511.49 g/mol
LogP1.86
Rot. Bonds6

About [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate

[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate (PubChem CID 123687260) has the molecular formula C20H20F3N7O4S and a molecular weight of 511.49 g/mol. Its IUPAC name is [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate.

Molecular Properties

Compound Name[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate
PubChem CID123687260
Molecular FormulaC20H20F3N7O4S
Molecular Weight511.49 g/mol
Exact Mass511.12
IUPAC Name[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate
SMILES[H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnccn1
InChIInChI=1S/C20H20F3N7O4S/c21-20(22,23)34-15-2-1-12(9-13(15)28-16(31)11-30-5-7-33-8-6-30)18(32)29-19(25)35-17(24)14-10-26-3-4-27-14/h1-4,9-10,24H,5-8,11H2,(H,28,31)(H2,25,29,32)/b24-17+
InChIKeyOCHNBNKZCIYZML-JJIBRWJFSA-N
XLogP1.86
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate
CID 144923558
[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 3-methylpyridine-2-carboximidothioate
CID 154038699
[2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate
CID 123634375
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate
CID 162567978
2-[3-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 142796000
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 122500892
N-[5-[2-[4-(2-fluoro-3-pyridinyl)phenyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 160817530

Frequently Asked Questions

What is the IUPAC name of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate?
The IUPAC name of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate (CID 123687260) is [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate.
What is the SMILES notation for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate?
The canonical SMILES for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate is [H]/N=C(/S/C(N)=N/C(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)c1cnccn1.
What is the InChIKey of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate?
The InChIKey is OCHNBNKZCIYZML-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H20F3N7O4S/c21-20(22,23)34-15-2-1-12(9-13(15)28-16(31)11-30-5-7-33-8-6-30)18(32)29-19(25)35-17(24)14-10-26-3-4-27-14/h1-4,9-10,24H,5-8,11H2,(H,28,31)(H2,25,29,32)/b24-17+.
What are the key properties of [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate?
[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate has a molecular weight of 511.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate is sourced from PubChem (CID 123687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).