N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide

C18H23F3N6OS — CID 59596226

IUPACN-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide
SMILESCc1nsnc1N1CCN(/C(=N/CCCc2ccc(C(F)(F)F)cc2)NO)CC1
InChIInChI=1S/C18H23F3N6OS/c1-13-16(25-29-24-13)26-9-11-27(12-10-26)17(23-28)22-8-2-3-14-4-6-15(7-5-14)18(19,20)21/h4-7,28H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyQWQPUIDMURZSAV-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.95
Rot. Bonds5

About N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide

N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide (PubChem CID 59596226) has the molecular formula C18H23F3N6OS and a molecular weight of 428.48 g/mol. Its IUPAC name is N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide
PubChem CID59596226
Molecular FormulaC18H23F3N6OS
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC NameN-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide
SMILESCc1nsnc1N1CCN(/C(=N/CCCc2ccc(C(F)(F)F)cc2)NO)CC1
InChIInChI=1S/C18H23F3N6OS/c1-13-16(25-29-24-13)26-9-11-27(12-10-26)17(23-28)22-8-2-3-14-4-6-15(7-5-14)18(19,20)21/h4-7,28H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyQWQPUIDMURZSAV-UHFFFAOYSA-N
XLogP2.95
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide?
The IUPAC name of N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide (CID 59596226) is N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide is Cc1nsnc1N1CCN(/C(=N/CCCc2ccc(C(F)(F)F)cc2)NO)CC1.
What is the InChIKey of N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide?
The InChIKey is QWQPUIDMURZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6OS/c1-13-16(25-29-24-13)26-9-11-27(12-10-26)17(23-28)22-8-2-3-14-4-6-15(7-5-14)18(19,20)21/h4-7,28H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide?
N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide has a molecular weight of 428.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59596226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).