N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

C16H20N6S — CID 11695590

IUPACN-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C16H20N6S/c1-21(10-5-8-17-12-14-6-3-2-4-7-14)16-19-15(20-23-16)22-11-9-18-13-22/h2-4,6-7,9,11,13,17H,5,8,10,12H2,1H3
InChIKeyBPGNDAYVHOVZHS-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.34
Rot. Bonds8

About N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (PubChem CID 11695590) has the molecular formula C16H20N6S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
PubChem CID11695590
Molecular FormulaC16H20N6S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC NameN-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C16H20N6S/c1-21(10-5-8-17-12-14-6-3-2-4-7-14)16-19-15(20-23-16)22-11-9-18-13-22/h2-4,6-7,9,11,13,17H,5,8,10,12H2,1H3
InChIKeyBPGNDAYVHOVZHS-UHFFFAOYSA-N
XLogP2.34
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (CID 11695590) is N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is CN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is BPGNDAYVHOVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-21(10-5-8-17-12-14-6-3-2-4-7-14)16-19-15(20-23-16)22-11-9-18-13-22/h2-4,6-7,9,11,13,17H,5,8,10,12H2,1H3.
What are the key properties of N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 328.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11695590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).