N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride

C20H29Cl2FN4O2S — CID 69251992

IUPACN-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.OS1(O)N(CCCNC2CCNCC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C20H27FN4O2S.2ClH/c21-17-6-1-2-7-18(17)25-20-9-4-3-8-19(20)24(28(25,26)27)15-5-12-23-16-10-13-22-14-11-16;;/h1-4,6-9,16,22-23,26-27H,5,10-15H2;2*1H
InChIKeyNDLTZGKWUHLTAR-UHFFFAOYSA-N
MW479.45 g/mol
LogP4.94
Rot. Bonds6

About N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride

N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride (PubChem CID 69251992) has the molecular formula C20H29Cl2FN4O2S and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
PubChem CID69251992
Molecular FormulaC20H29Cl2FN4O2S
Molecular Weight479.45 g/mol
Exact Mass478.14
IUPAC NameN-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.OS1(O)N(CCCNC2CCNCC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C20H27FN4O2S.2ClH/c21-17-6-1-2-7-18(17)25-20-9-4-3-8-19(20)24(28(25,26)27)15-5-12-23-16-10-13-22-14-11-16;;/h1-4,6-9,16,22-23,26-27H,5,10-15H2;2*1H
InChIKeyNDLTZGKWUHLTAR-UHFFFAOYSA-N
XLogP4.94
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride 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-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride (CID 69251992) is N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride is Cl.Cl.OS1(O)N(CCCNC2CCNCC2)c2ccccc2N1c1ccccc1F.
What is the InChIKey of N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride?
The InChIKey is NDLTZGKWUHLTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.2ClH/c21-17-6-1-2-7-18(17)25-20-9-4-3-8-19(20)24(28(25,26)27)15-5-12-23-16-10-13-22-14-11-16;;/h1-4,6-9,16,22-23,26-27H,5,10-15H2;2*1H.
What are the key properties of N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride?
N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride has a molecular weight of 479.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 69251992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).