N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide

C17H17N5O3S — CID 58654323

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
SMILESO=C(Cc1nc(-n2ccnc2)ns1)NCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O3S/c23-15(9-16-20-17(21-26-16)22-7-6-18-10-22)19-5-1-2-12-3-4-13-14(8-12)25-11-24-13/h3-4,6-8,10H,1-2,5,9,11H2,(H,19,23)
InChIKeyUZNZDGVDCKJESD-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.74
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide (PubChem CID 58654323) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
PubChem CID58654323
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
SMILESO=C(Cc1nc(-n2ccnc2)ns1)NCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N5O3S/c23-15(9-16-20-17(21-26-16)22-7-6-18-10-22)19-5-1-2-12-3-4-13-14(8-12)25-11-24-13/h3-4,6-8,10H,1-2,5,9,11H2,(H,19,23)
InChIKeyUZNZDGVDCKJESD-UHFFFAOYSA-N
XLogP1.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391
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
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 69419236
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
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide (CID 58654323) is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide is O=C(Cc1nc(-n2ccnc2)ns1)NCCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide?
The InChIKey is UZNZDGVDCKJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-15(9-16-20-17(21-26-16)22-7-6-18-10-22)19-5-1-2-12-3-4-13-14(8-12)25-11-24-13/h3-4,6-8,10H,1-2,5,9,11H2,(H,19,23).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide?
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide has a molecular weight of 371.42 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 58654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).