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

C15H19ClFN3S — CID 82877116

IUPACN-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H19ClFN3S/c1-10(2)9-18-7-3-4-14-19-20-15(21-14)11-5-6-13(17)12(16)8-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3
InChIKeyOROLINXFBWPURF-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.18
Rot. Bonds7

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

N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (PubChem CID 82877116) has the molecular formula C15H19ClFN3S and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
PubChem CID82877116
Molecular FormulaC15H19ClFN3S
Molecular Weight327.86 g/mol
Exact Mass327.10
IUPAC NameN-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H19ClFN3S/c1-10(2)9-18-7-3-4-14-19-20-15(21-14)11-5-6-13(17)12(16)8-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3
InChIKeyOROLINXFBWPURF-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (CID 82877116) is N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is CC(C)CNCCCc1nnc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is OROLINXFBWPURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3S/c1-10(2)9-18-7-3-4-14-19-20-15(21-14)11-5-6-13(17)12(16)8-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3.
What are the key properties of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
N-[3-[5-(3-chloro-4-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-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82877116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).