3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride

C20H25ClN6O2S — CID 68692891

IUPAC3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride
SMILESCN(CCC(CC1=COCO1)NCc1ccccc1)c1nc(-n2ccnc2)ns1.Cl
InChIInChI=1S/C20H24N6O2S.ClH/c1-25(20-23-19(24-29-20)26-10-8-21-14-26)9-7-17(11-18-13-27-15-28-18)22-12-16-5-3-2-4-6-16;/h2-6,8,10,13-14,17,22H,7,9,11-12,15H2,1H3;1H
InChIKeyRMOWCTQWWFQZHF-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.37
Rot. Bonds10

About 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride

3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride (PubChem CID 68692891) has the molecular formula C20H25ClN6O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride
PubChem CID68692891
Molecular FormulaC20H25ClN6O2S
Molecular Weight448.98 g/mol
Exact Mass448.14
IUPAC Name3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride
SMILESCN(CCC(CC1=COCO1)NCc1ccccc1)c1nc(-n2ccnc2)ns1.Cl
InChIInChI=1S/C20H24N6O2S.ClH/c1-25(20-23-19(24-29-20)26-10-8-21-14-26)9-7-17(11-18-13-27-15-28-18)22-12-16-5-3-2-4-6-16;/h2-6,8,10,13-14,17,22H,7,9,11-12,15H2,1H3;1H
InChIKeyRMOWCTQWWFQZHF-UHFFFAOYSA-N
XLogP3.37
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-N-benzyl-4-(1,3-dioxol-4-yl)-3-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-1-N-methylbutane-1,3-diamine
CID 68692041
1-N-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
CID 91434396
4-N-benzyl-5-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-4-methylpentane-1,4-diamine
CID 90971948
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 11537324
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
CID 11538267
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
CID 16750411
1-N-benzyl-3-(1,3-dioxol-4-yl)-2-N-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]-2-methylpropane-1,2-diamine
CID 90722286
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N-dimethylethane-1,2-diamine
CID 68716371
N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 143237320
1-O-[1-amino-3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methyl]amino]propyl] 6-O-[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-1-[(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)methylamino]propyl] hexanedioate
CID 91026099
N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
CID 11603670
3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid
CID 141148983

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride?
The IUPAC name of 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride (CID 68692891) is 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride.
What is the SMILES notation for 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride?
The canonical SMILES for 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride is CN(CCC(CC1=COCO1)NCc1ccccc1)c1nc(-n2ccnc2)ns1.Cl.
What is the InChIKey of 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride?
The InChIKey is RMOWCTQWWFQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S.ClH/c1-25(20-23-19(24-29-20)26-10-8-21-14-26)9-7-17(11-18-13-27-15-28-18)22-12-16-5-3-2-4-6-16;/h2-6,8,10,13-14,17,22H,7,9,11-12,15H2,1H3;1H.
What are the key properties of 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride?
3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride has a molecular weight of 448.98 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-(1,3-dioxol-4-yl)-1-N-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1-N-methylbutane-1,3-diamine;hydrochloride is sourced from PubChem (CID 68692891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).