N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide

C20H17Cl2N3O2S — CID 55890714

IUPACN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(NCc1nc(C2CC2)no1)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-6-7-16(22)17(9-15)28-11-12-2-1-3-14(8-12)20(26)23-10-18-24-19(25-27-18)13-4-5-13/h1-3,6-9,13H,4-5,10-11H2,(H,23,26)
InChIKeyURCFIQYLOLFWGF-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.48
Rot. Bonds7

About N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide (PubChem CID 55890714) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
PubChem CID55890714
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(NCc1nc(C2CC2)no1)c1cccc(CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C20H17Cl2N3O2S/c21-15-6-7-16(22)17(9-15)28-11-12-2-1-3-14(8-12)20(26)23-10-18-24-19(25-27-18)13-4-5-13/h1-3,6-9,13H,4-5,10-11H2,(H,23,26)
InChIKeyURCFIQYLOLFWGF-UHFFFAOYSA-N
XLogP5.48
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide (CID 55890714) is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide is O=C(NCc1nc(C2CC2)no1)c1cccc(CSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is URCFIQYLOLFWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c21-15-6-7-16(22)17(9-15)28-11-12-2-1-3-14(8-12)20(26)23-10-18-24-19(25-27-18)13-4-5-13/h1-3,6-9,13H,4-5,10-11H2,(H,23,26).
What are the key properties of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide?
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 434.35 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55890714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).