N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide

C20H29FN6OS — CID 59596228

IUPACN'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(CCC/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1
InChIInChI=1S/C20H29FN6OS/c1-20(2,3)16-8-6-15(7-9-16)5-4-10-22-19(23-28)27-13-11-26(12-14-27)18-17(21)24-29-25-18/h6-9,28H,4-5,10-14H2,1-3H3,(H,22,23)
InChIKeyXIPTZMAUADQHLC-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.06
Rot. Bonds5

About N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide

N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide (PubChem CID 59596228) has the molecular formula C20H29FN6OS and a molecular weight of 420.56 g/mol. Its IUPAC name is N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
PubChem CID59596228
Molecular FormulaC20H29FN6OS
Molecular Weight420.56 g/mol
Exact Mass420.21
IUPAC NameN'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(CCC/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1
InChIInChI=1S/C20H29FN6OS/c1-20(2,3)16-8-6-15(7-9-16)5-4-10-22-19(23-28)27-13-11-26(12-14-27)18-17(21)24-29-25-18/h6-9,28H,4-5,10-14H2,1-3H3,(H,22,23)
InChIKeyXIPTZMAUADQHLC-UHFFFAOYSA-N
XLogP3.06
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.06
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'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The IUPAC name of N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide (CID 59596228) is N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide is CC(C)(C)c1ccc(CCC/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1.
What is the InChIKey of N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The InChIKey is XIPTZMAUADQHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6OS/c1-20(2,3)16-8-6-15(7-9-16)5-4-10-22-19(23-28)27-13-11-26(12-14-27)18-17(21)24-29-25-18/h6-9,28H,4-5,10-14H2,1-3H3,(H,22,23).
What are the key properties of N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide has a molecular weight of 420.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-tert-butylphenyl)propyl]-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide is sourced from PubChem (CID 59596228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).