2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine

C14H19FN4S — CID 66878314

IUPAC2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine
SMILESCCCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C14H19FN4S/c1-2-3-12(9-16)17-14-18-13(19-20-14)8-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,18,19)
InChIKeyJELHHKBHTQQGOZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.81
Rot. Bonds7

About 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine

2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine (PubChem CID 66878314) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine
PubChem CID66878314
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine
SMILESCCCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C14H19FN4S/c1-2-3-12(9-16)17-14-18-13(19-20-14)8-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,18,19)
InChIKeyJELHHKBHTQQGOZ-UHFFFAOYSA-N
XLogP2.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine?
The IUPAC name of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine (CID 66878314) is 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine.
What is the SMILES notation for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine?
The canonical SMILES for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine is CCCC(CN)Nc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine?
The InChIKey is JELHHKBHTQQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-2-3-12(9-16)17-14-18-13(19-20-14)8-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,18,19).
What are the key properties of 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine?
2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine is sourced from PubChem (CID 66878314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).