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

C15H19ClFN3S — CID 81448764

IUPACN-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C15H19ClFN3S/c1-10(2)9-18-8-4-7-13-19-20-15(21-13)11-5-3-6-12(17)14(11)16/h3,5-6,10,18H,4,7-9H2,1-2H3
InChIKeyURGLURHTNIKEEL-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.18
Rot. Bonds7

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

N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (PubChem CID 81448764) has the molecular formula C15H19ClFN3S and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
PubChem CID81448764
Molecular FormulaC15H19ClFN3S
Molecular Weight327.86 g/mol
Exact Mass327.10
IUPAC NameN-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(-c2cccc(F)c2Cl)s1
InChIInChI=1S/C15H19ClFN3S/c1-10(2)9-18-8-4-7-13-19-20-15(21-13)11-5-3-6-12(17)14(11)16/h3,5-6,10,18H,4,7-9H2,1-2H3
InChIKeyURGLURHTNIKEEL-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.18
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-propylpropan-1-amine
CID 81461172
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)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81448876
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
2-methyl-N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
CID 79212726
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
N-[2-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]ethyl]-2-methylpropan-1-amine
CID 81461939
2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (CID 81448764) is N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is CC(C)CNCCCc1nnc(-c2cccc(F)c2Cl)s1.
What is the InChIKey of N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is URGLURHTNIKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3S/c1-10(2)9-18-8-4-7-13-19-20-15(21-13)11-5-3-6-12(17)14(11)16/h3,5-6,10,18H,4,7-9H2,1-2H3.
What are the key properties of N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 327.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81448764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).