N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid

C14H18F3N3O2S — CID 166260272

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCNCc1ccc2nsnc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3S.C2HF3O2/c1-2-3-4-7-13-9-10-5-6-11-12(8-10)15-16-14-11;3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9H2,1H3;(H,6,7)
InChIKeyZBFDBUOWTYRQQL-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.60
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid

N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 166260272) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID166260272
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCNCc1ccc2nsnc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3S.C2HF3O2/c1-2-3-4-7-13-9-10-5-6-11-12(8-10)15-16-14-11;3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9H2,1H3;(H,6,7)
InChIKeyZBFDBUOWTYRQQL-UHFFFAOYSA-N
XLogP3.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
4-[(nonadecylamino)methyl]phenol
CID 70039599
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylcarbamoylamino)acetamide
CID 131936663
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
ethane;N-[(2-fluoro-4-pyridinyl)methyl]hexan-1-amine
CID 163299315

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid (CID 166260272) is N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid is CCCCCNCc1ccc2nsnc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZBFDBUOWTYRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S.C2HF3O2/c1-2-3-4-7-13-9-10-5-6-11-12(8-10)15-16-14-11;3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9H2,1H3;(H,6,7).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid?
N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 349.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)pentan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166260272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).