N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine

C19H24FN3O2S — CID 68895501

IUPACN-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine
SMILESOS1(O)N(CCCCNC2CC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C19H24FN3O2S/c20-16-7-1-2-8-17(16)23-19-10-4-3-9-18(19)22(26(23,24)25)14-6-5-13-21-15-11-12-15/h1-4,7-10,15,21,24-25H,5-6,11-14H2
InChIKeyRMBNDTZOAUVSNP-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.90
Rot. Bonds7

About N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine

N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine (PubChem CID 68895501) has the molecular formula C19H24FN3O2S and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine
PubChem CID68895501
Molecular FormulaC19H24FN3O2S
Molecular Weight377.48 g/mol
Exact Mass377.16
IUPAC NameN-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine
SMILESOS1(O)N(CCCCNC2CC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C19H24FN3O2S/c20-16-7-1-2-8-17(16)23-19-10-4-3-9-18(19)22(26(23,24)25)14-6-5-13-21-15-11-12-15/h1-4,7-10,15,21,24-25H,5-6,11-14H2
InChIKeyRMBNDTZOAUVSNP-UHFFFAOYSA-N
XLogP4.90
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine 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

N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
CID 69251992
N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine
CID 68894792
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine
CID 68898756
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
CID 68711067
N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
CID 69248628
1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
CID 91458878
N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 69250571
1-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl]-N-methylpiperidin-2-amine;dihydrochloride
CID 68713321
3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid
CID 68708215
3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 69248887
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine
CID 68712124
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine?
The IUPAC name of N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine (CID 68895501) is N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine.
What is the SMILES notation for N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine?
The canonical SMILES for N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine is OS1(O)N(CCCCNC2CC2)c2ccccc2N1c1ccccc1F.
What is the InChIKey of N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine?
The InChIKey is RMBNDTZOAUVSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c20-16-7-1-2-8-17(16)23-19-10-4-3-9-18(19)22(26(23,24)25)14-6-5-13-21-15-11-12-15/h1-4,7-10,15,21,24-25H,5-6,11-14H2.
What are the key properties of N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine?
N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine has a molecular weight of 377.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine is sourced from PubChem (CID 68895501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).