5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride

C19H18ClN5O3S — CID 2797585

IUPAC5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(-c2noc(CSC3=NCCN3Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17N5O3S.ClH/c25-24(26)16-8-4-7-15(11-16)18-21-17(27-22-18)13-28-19-20-9-10-23(19)12-14-5-2-1-3-6-14;/h1-8,11H,9-10,12-13H2;1H
InChIKeyNYUMLENDFBQVBE-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.17
Rot. Bonds6

About 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride

5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 2797585) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID2797585
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(-c2noc(CSC3=NCCN3Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17N5O3S.ClH/c25-24(26)16-8-4-7-15(11-16)18-21-17(27-22-18)13-28-19-20-9-10-23(19)12-14-5-2-1-3-6-14;/h1-8,11H,9-10,12-13H2;1H
InChIKeyNYUMLENDFBQVBE-UHFFFAOYSA-N
XLogP4.17
TPSA97.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
1-benzyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 112828506
5-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39066638
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39073389
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 39066309
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235
4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 39069417

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride (CID 2797585) is 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride is Cl.O=[N+]([O-])c1cccc(-c2noc(CSC3=NCCN3Cc3ccccc3)n2)c1.
What is the InChIKey of 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is NYUMLENDFBQVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.ClH/c25-24(26)16-8-4-7-15(11-16)18-21-17(27-22-18)13-28-19-20-9-10-23(19)12-14-5-2-1-3-6-14;/h1-8,11H,9-10,12-13H2;1H.
What are the key properties of 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride?
5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 431.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 2797585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).