N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine

C16H22FN3OS — CID 70975197

IUPACN-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C16H22FN3OS/c1-16(2,12-6-8-13(17)9-7-12)11-18-15-19-14(20-22-15)5-4-10-21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19,20)
InChIKeyOLXWAOGXXZGDLP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.65
Rot. Bonds8

About N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine

N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 70975197) has the molecular formula C16H22FN3OS and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine
PubChem CID70975197
Molecular FormulaC16H22FN3OS
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC NameN-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C16H22FN3OS/c1-16(2,12-6-8-13(17)9-7-12)11-18-15-19-14(20-22-15)5-4-10-21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19,20)
InChIKeyOLXWAOGXXZGDLP-UHFFFAOYSA-N
XLogP3.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine (CID 70975197) is N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine is COCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OLXWAOGXXZGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3OS/c1-16(2,12-6-8-13(17)9-7-12)11-18-15-19-14(20-22-15)5-4-10-21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19,20).
What are the key properties of N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine?
N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 323.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 70975197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).