N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine

C14H14ClN3S2 — CID 65474344

IUPACN-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C14H14ClN3S2/c1-2-7-16-8-9-3-6-12(19-9)13-10(15)4-5-11-14(13)18-20-17-11/h3-6,16H,2,7-8H2,1H3
InChIKeyGYYBYUXLDVGUKW-UHFFFAOYSA-N
MW323.87 g/mol
LogP4.57
Rot. Bonds5

About N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 65474344) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID65474344
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC NameN-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C14H14ClN3S2/c1-2-7-16-8-9-3-6-12(19-9)13-10(15)4-5-11-14(13)18-20-17-11/h3-6,16H,2,7-8H2,1H3
InChIKeyGYYBYUXLDVGUKW-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine 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

5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde
CID 65475120
N-[[5-(2,4,5-trichlorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287438
1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine
CID 65474538
N-[[3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 107451669
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 66207333
N-[[5-(2-chloro-4-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287243
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone
CID 65475897
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[[5-(5-fluoro-3-pyridinyl)thiophen-2-yl]methyl]propan-1-amine
CID 114254901
N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287428
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558011

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine (CID 65474344) is N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2c(Cl)ccc3nsnc23)s1.
What is the InChIKey of N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is GYYBYUXLDVGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c1-2-7-16-8-9-3-6-12(19-9)13-10(15)4-5-11-14(13)18-20-17-11/h3-6,16H,2,7-8H2,1H3.
What are the key properties of N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 323.87 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 65474344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).