[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate

C21H29F3N8O6S2 — CID 162567978

IUPAC[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)S/C(=N/[H])N1CCN(S(=O)(=O)NC)CC1
InChIInChI=1S/C21H29F3N8O6S2/c1-27-40(35,36)32-6-4-31(5-7-32)20(26)39-19(25)29-18(34)14-2-3-16(38-21(22,23)24)15(12-14)28-17(33)13-30-8-10-37-11-9-30/h2-3,12,26-27H,4-11,13H2,1H3,(H,28,33)(H2,25,29,34)/b26-20+
InChIKeyWPILMTZSWGERBU-LHLOQNFPSA-N
MW610.64 g/mol
LogP0.27
Rot. Bonds7

About [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate

[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate (PubChem CID 162567978) has the molecular formula C21H29F3N8O6S2 and a molecular weight of 610.64 g/mol. Its IUPAC name is [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate.

Molecular Properties

Compound Name[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate
PubChem CID162567978
Molecular FormulaC21H29F3N8O6S2
Molecular Weight610.64 g/mol
Exact Mass610.16
IUPAC Name[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate
SMILES[H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)S/C(=N/[H])N1CCN(S(=O)(=O)NC)CC1
InChIInChI=1S/C21H29F3N8O6S2/c1-27-40(35,36)32-6-4-31(5-7-32)20(26)39-19(25)29-18(34)14-2-3-16(38-21(22,23)24)15(12-14)28-17(33)13-30-8-10-37-11-9-30/h2-3,12,26-27H,4-11,13H2,1H3,(H,28,33)(H2,25,29,34)/b26-20+
InChIKeyWPILMTZSWGERBU-LHLOQNFPSA-N
XLogP0.27
TPSA180.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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] 3-methylpyridine-2-carboximidothioate
CID 154038699
N,N-dimethyl-4-[5-[[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 122500894
[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 2-methyl-1,3-thiazole-5-carboximidothioate
CID 144923558
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
[N'-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] pyrazine-2-carboximidothioate
CID 123687260
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 122500892
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278
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
[2-methyl-1-[[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzoyl]amino]but-1-enyl] 4-methylpyridine-2-carboximidothioate
CID 123634375
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317

Frequently Asked Questions

What is the IUPAC name of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate?
The IUPAC name of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate (CID 162567978) is [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate.
What is the SMILES notation for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate?
The canonical SMILES for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate is [H]/N=C(/NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1)S/C(=N/[H])N1CCN(S(=O)(=O)NC)CC1.
What is the InChIKey of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate?
The InChIKey is WPILMTZSWGERBU-LHLOQNFPSA-N. The full InChI is InChI=1S/C21H29F3N8O6S2/c1-27-40(35,36)32-6-4-31(5-7-32)20(26)39-19(25)29-18(34)14-2-3-16(38-21(22,23)24)15(12-14)28-17(33)13-30-8-10-37-11-9-30/h2-3,12,26-27H,4-11,13H2,1H3,(H,28,33)(H2,25,29,34)/b26-20+.
What are the key properties of [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate?
[N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate has a molecular weight of 610.64 g/mol, XLogP of 0.27, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoyl]carbamimidoyl] 4-(methylsulfamoyl)piperazine-1-carboximidothioate is sourced from PubChem (CID 162567978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).