N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide

C18H20N6O3S — CID 3750387

IUPACN-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESC=CCSc1ncccc1-c1nn(CC(=O)NCCCn2ccnc2)c(=O)o1
InChIInChI=1S/C18H20N6O3S/c1-2-11-28-17-14(5-3-6-21-17)16-22-24(18(26)27-16)12-15(25)20-7-4-9-23-10-8-19-13-23/h2-3,5-6,8,10,13H,1,4,7,9,11-12H2,(H,20,25)
InChIKeyLVCJCTINICQOBR-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.58
Rot. Bonds10

About N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide

N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 3750387) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID3750387
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide
SMILESC=CCSc1ncccc1-c1nn(CC(=O)NCCCn2ccnc2)c(=O)o1
InChIInChI=1S/C18H20N6O3S/c1-2-11-28-17-14(5-3-6-21-17)16-22-24(18(26)27-16)12-15(25)20-7-4-9-23-10-8-19-13-23/h2-3,5-6,8,10,13H,1,4,7,9,11-12H2,(H,20,25)
InChIKeyLVCJCTINICQOBR-UHFFFAOYSA-N
XLogP1.58
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate
CID 3699264
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 95798056
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
N-(3-imidazol-1-ylpropyl)-2-pyridin-2-ylacetamide
CID 110468194
1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324255
N-(3-imidazol-1-ylpropyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51328575
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 125145146
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
2-(2-aminophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 28993548
N-(3-imidazol-1-ylpropyl)-2-(methylamino)pyridine-3-carboxamide
CID 55134426
2-(2-aminophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazole-4-carboxamide
CID 3597832

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide (CID 3750387) is N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide is C=CCSc1ncccc1-c1nn(CC(=O)NCCCn2ccnc2)c(=O)o1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is LVCJCTINICQOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-11-28-17-14(5-3-6-21-17)16-22-24(18(26)27-16)12-15(25)20-7-4-9-23-10-8-19-13-23/h2-3,5-6,8,10,13H,1,4,7,9,11-12H2,(H,20,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide?
N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 3750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).