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

C19H28Cl2N4O2S — CID 69250571

IUPACN-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.OS1(O)N(CCNC2CCNCC2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C19H26N4O2S.2ClH/c24-26(25)22(15-14-21-16-10-12-20-13-11-16)18-8-4-5-9-19(18)23(26)17-6-2-1-3-7-17;;/h1-9,16,20-21,24-25H,10-15H2;2*1H
InChIKeyRQQROIHKZQYCMU-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.41
Rot. Bonds5

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

N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride (PubChem CID 69250571) has the molecular formula C19H28Cl2N4O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
PubChem CID69250571
Molecular FormulaC19H28Cl2N4O2S
Molecular Weight447.43 g/mol
Exact Mass446.13
IUPAC NameN-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.OS1(O)N(CCNC2CCNCC2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C19H26N4O2S.2ClH/c24-26(25)22(15-14-21-16-10-12-20-13-11-16)18-8-4-5-9-19(18)23(26)17-6-2-1-3-7-17;;/h1-9,16,20-21,24-25H,10-15H2;2*1H
InChIKeyRQQROIHKZQYCMU-UHFFFAOYSA-N
XLogP4.41
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride with MolForge

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Related Compounds

N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
CID 69251992
N-[4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butyl]cyclopropanamine
CID 68895501
3-phenyl-1-(3-piperidin-4-ylpropyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;hydrochloride
CID 68707827
[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride
CID 68712674
N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine
CID 68894792
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
CID 68711067
N-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79730811
N-[3-(2,3-dihydroindol-1-yl)propyl]piperidin-4-amine
CID 54902685
N-(4-phenylbutyl)piperidin-4-amine
CID 44592823
N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
CID 69248628
N'-benzyl-N'-methyl-N-piperidin-4-ylpropane-1,3-diamine
CID 54903001
1-methyl-N-(2-phenylsulfanylethyl)piperidin-4-amine
CID 60664696

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride (CID 69250571) is N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride is Cl.Cl.OS1(O)N(CCNC2CCNCC2)c2ccccc2N1c1ccccc1.
What is the InChIKey of N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride?
The InChIKey is RQQROIHKZQYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.2ClH/c24-26(25)22(15-14-21-16-10-12-20-13-11-16)18-8-4-5-9-19(18)23(26)17-6-2-1-3-7-17;;/h1-9,16,20-21,24-25H,10-15H2;2*1H.
What are the key properties of N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride?
N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride has a molecular weight of 447.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 69250571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).