3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

C14H17ClFN3S — CID 81461172

IUPAC3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C14H17ClFN3S/c1-2-8-17-9-4-7-12-18-19-14(20-12)10-5-3-6-11(16)13(10)15/h3,5-6,17H,2,4,7-9H2,1H3
InChIKeySWPBHTZPUDLPQG-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.93
Rot. Bonds7

About 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 81461172) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID81461172
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C14H17ClFN3S/c1-2-8-17-9-4-7-12-18-19-14(20-12)10-5-3-6-11(16)13(10)15/h3,5-6,17H,2,4,7-9H2,1H3
InChIKeySWPBHTZPUDLPQG-UHFFFAOYSA-N
XLogP3.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81448764
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 106503504
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
3-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 81461014
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
CID 136812823
3-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 104786719
N-propyl-3-(5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazol-2-yl)propan-1-amine
CID 80739251
3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 114031492
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (CID 81461172) is 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2cccc(F)c2Cl)s1.
What is the InChIKey of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is SWPBHTZPUDLPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c1-2-8-17-9-4-7-12-18-19-14(20-12)10-5-3-6-11(16)13(10)15/h3,5-6,17H,2,4,7-9H2,1H3.
What are the key properties of 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 313.83 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 81461172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).