N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide

C18H25FN6OS — CID 89000097

IUPACN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2nsnc2F)CC1
InChIInChI=1S/C18H25FN6OS/c1-18(2,3)13-5-7-14(8-6-13)20-17(21-26-4)25-11-9-24(10-12-25)16-15(19)22-27-23-16/h5-8H,9-12H2,1-4H3,(H,20,21)
InChIKeyOIUWMOXZPHXDBL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.94
Rot. Bonds3

About N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide

N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide (PubChem CID 89000097) has the molecular formula C18H25FN6OS and a molecular weight of 392.50 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide
PubChem CID89000097
Molecular FormulaC18H25FN6OS
Molecular Weight392.50 g/mol
Exact Mass392.18
IUPAC NameN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide
SMILESCON/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2nsnc2F)CC1
InChIInChI=1S/C18H25FN6OS/c1-18(2,3)13-5-7-14(8-6-13)20-17(21-26-4)25-11-9-24(10-12-25)16-15(19)22-27-23-16/h5-8H,9-12H2,1-4H3,(H,20,21)
InChIKeyOIUWMOXZPHXDBL-UHFFFAOYSA-N
XLogP2.94
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.94
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'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
CID 59596228
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
4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxy-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000098
N-methoxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)-N'-[4-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 89000099
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)-4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
CID 10318506
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
N'-(4-tert-butylphenyl)-4-(4-chloro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide
CID 89006866

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide?
The IUPAC name of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide (CID 89000097) is N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide is CON/C(=N\c1ccc(C(C)(C)C)cc1)N1CCN(c2nsnc2F)CC1.
What is the InChIKey of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide?
The InChIKey is OIUWMOXZPHXDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6OS/c1-18(2,3)13-5-7-14(8-6-13)20-17(21-26-4)25-11-9-24(10-12-25)16-15(19)22-27-23-16/h5-8H,9-12H2,1-4H3,(H,20,21).
What are the key properties of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide?
N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide has a molecular weight of 392.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-methoxypiperazine-1-carboximidamide is sourced from PubChem (CID 89000097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).