N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

C16H18F2N6S — CID 11631971

IUPACN-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C16H18F2N6S/c1-23(16-21-15(22-25-16)24-8-6-20-11-24)7-2-5-19-10-12-3-4-13(17)14(18)9-12/h3-4,6,8-9,11,19H,2,5,7,10H2,1H3
InChIKeyRYKMTOYFGWGGEU-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.62
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (PubChem CID 11631971) has the molecular formula C16H18F2N6S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
PubChem CID11631971
Molecular FormulaC16H18F2N6S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C16H18F2N6S/c1-23(16-21-15(22-25-16)24-8-6-20-11-24)7-2-5-19-10-12-3-4-13(17)14(18)9-12/h3-4,6,8-9,11,19H,2,5,7,10H2,1H3
InChIKeyRYKMTOYFGWGGEU-UHFFFAOYSA-N
XLogP2.62
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.62
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-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (CID 11631971) is N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is CN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is RYKMTOYFGWGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6S/c1-23(16-21-15(22-25-16)24-8-6-20-11-24)7-2-5-19-10-12-3-4-13(17)14(18)9-12/h3-4,6,8-9,11,19H,2,5,7,10H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 364.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11631971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).