5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

C15H18FN3OS — CID 133455873

IUPAC5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(Cc2ccc(F)cc2)s1)C1CCCO1
InChIInChI=1S/C15H18FN3OS/c1-10(13-3-2-8-20-13)17-15-19-18-14(21-15)9-11-4-6-12(16)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,19)
InChIKeyKPSHMQWTBQECJI-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.25
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133455873) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID133455873
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(Cc2ccc(F)cc2)s1)C1CCCO1
InChIInChI=1S/C15H18FN3OS/c1-10(13-3-2-8-20-13)17-15-19-18-14(21-15)9-11-4-6-12(16)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,19)
InChIKeyKPSHMQWTBQECJI-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 133455873) is 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine is CC(Nc1nnc(Cc2ccc(F)cc2)s1)C1CCCO1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KPSHMQWTBQECJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-10(13-3-2-8-20-13)17-15-19-18-14(21-15)9-11-4-6-12(16)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,19).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 307.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[1-(oxolan-2-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133455873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).