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

C21H26N6O2S — CID 90971948

IUPAC4-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
SMILESCC(CCCNc1nc(-n2ccnc2)ns1)(CC1=COCO1)NCc1ccccc1
InChIInChI=1S/C21H26N6O2S/c1-21(12-18-14-28-16-29-18,24-13-17-6-3-2-4-7-17)8-5-9-23-20-25-19(26-30-20)27-11-10-22-15-27/h2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16H2,1H3,(H,23,25,26)
InChIKeyZYXCLTGRXIFETE-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.70
Rot. Bonds11

About 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

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 (PubChem CID 90971948) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID90971948
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-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
SMILESCC(CCCNc1nc(-n2ccnc2)ns1)(CC1=COCO1)NCc1ccccc1
InChIInChI=1S/C21H26N6O2S/c1-21(12-18-14-28-16-29-18,24-13-17-6-3-2-4-7-17)8-5-9-23-20-25-19(26-30-20)27-11-10-22-15-27/h2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16H2,1H3,(H,23,25,26)
InChIKeyZYXCLTGRXIFETE-UHFFFAOYSA-N
XLogP3.70
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCNc1nc(-n2ccnc2)ns1)(CC1=COCO1)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZYXCLTGRXIFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-21(12-18-14-28-16-29-18,24-13-17-6-3-2-4-7-17)8-5-9-23-20-25-19(26-30-20)27-11-10-22-15-27/h2-4,6-7,10-11,14-15,24H,5,8-9,12-13,16H2,1H3,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 426.55 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90971948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).