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

C16H19F3N6OS — CID 89000099

IUPACN-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2C)CC1
InChIInChI=1S/C16H19F3N6OS/c1-11-14(23-27-22-11)24-7-9-25(10-8-24)15(21-26-2)20-13-5-3-12(4-6-13)16(17,18)19/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyMQVZWAPOBJGEBR-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.83
Rot. Bonds3

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

N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 89000099) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID89000099
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC NameN-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2C)CC1
InChIInChI=1S/C16H19F3N6OS/c1-11-14(23-27-22-11)24-7-9-25(10-8-24)15(21-26-2)20-13-5-3-12(4-6-13)16(17,18)19/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyMQVZWAPOBJGEBR-UHFFFAOYSA-N
XLogP2.83
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 10092777
N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[3-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboximidamide
CID 59596226
N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000095
4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000096
N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide
CID 89000097
4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000098
4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000100
N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
CID 89006808
N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide
CID 89000093
N'-(4-tert-butylphenyl)-N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide
CID 89006865

Frequently Asked Questions

What is the IUPAC name of N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 89000099) is N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is CON/C(=N\c1ccc(C(F)(F)F)cc1)N1CCN(c2nsnc2C)CC1.
What is the InChIKey of N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is MQVZWAPOBJGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-11-14(23-27-22-11)24-7-9-25(10-8-24)15(21-26-2)20-13-5-3-12(4-6-13)16(17,18)19/h3-6H,7-10H2,1-2H3,(H,20,21).
What are the key properties of N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 400.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 89000099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).