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

C15H19ClFN3S — CID 82877115

IUPACN-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H19ClFN3S/c1-15(2,3)18-8-4-5-13-19-20-14(21-13)10-6-7-12(17)11(16)9-10/h6-7,9,18H,4-5,8H2,1-3H3
InChIKeyWVGPCDHNHCBGTG-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.32
Rot. Bonds5

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

N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine (PubChem CID 82877115) 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-2-amine.

Molecular Properties

Compound NameN-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
PubChem CID82877115
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-2-amine
SMILESCC(C)(C)NCCCc1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H19ClFN3S/c1-15(2,3)18-8-4-5-13-19-20-14(21-13)10-6-7-12(17)11(16)9-10/h6-7,9,18H,4-5,8H2,1-3H3
InChIKeyWVGPCDHNHCBGTG-UHFFFAOYSA-N
XLogP4.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine 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-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine (CID 82877115) is N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCc1nnc(-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-2-amine?
The InChIKey is WVGPCDHNHCBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3S/c1-15(2,3)18-8-4-5-13-19-20-14(21-13)10-6-7-12(17)11(16)9-10/h6-7,9,18H,4-5,8H2,1-3H3.
What are the key properties of N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine has a molecular weight of 327.86 g/mol, XLogP of 4.32, 5 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-2-amine is sourced from PubChem (CID 82877115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).