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

C14H19FN4S — CID 66878732

IUPACN'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESNCCCCCNc1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C14H19FN4S/c15-12-6-4-5-11(9-12)10-13-18-14(20-19-13)17-8-3-1-2-7-16/h4-6,9H,1-3,7-8,10,16H2,(H,17,18,19)
InChIKeyBBSMEGBXHCREHZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.81
Rot. Bonds8

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

N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (PubChem CID 66878732) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
PubChem CID66878732
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESNCCCCCNc1nc(Cc2cccc(F)c2)ns1
InChIInChI=1S/C14H19FN4S/c15-12-6-4-5-11(9-12)10-13-18-14(20-19-13)17-8-3-1-2-7-16/h4-6,9H,1-3,7-8,10,16H2,(H,17,18,19)
InChIKeyBBSMEGBXHCREHZ-UHFFFAOYSA-N
XLogP2.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The IUPAC name of N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (CID 66878732) is N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is NCCCCCNc1nc(Cc2cccc(F)c2)ns1.
What is the InChIKey of N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The InChIKey is BBSMEGBXHCREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c15-12-6-4-5-11(9-12)10-13-18-14(20-19-13)17-8-3-1-2-7-16/h4-6,9H,1-3,7-8,10,16H2,(H,17,18,19).
What are the key properties of N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine has a molecular weight of 294.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is sourced from PubChem (CID 66878732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).