N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C22H21N5O3S — CID 50811796

IUPACN-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4ccccc4)o3)no2)cc1C
InChIInChI=1S/C22H21N5O3S/c1-14-8-9-17(12-15(14)2)23-19(28)10-11-20-24-18(27-30-20)13-31-22-26-25-21(29-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,28)
InChIKeyZJKWCNGCDSMLNS-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.60
Rot. Bonds8

About N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50811796) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50811796
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4ccccc4)o3)no2)cc1C
InChIInChI=1S/C22H21N5O3S/c1-14-8-9-17(12-15(14)2)23-19(28)10-11-20-24-18(27-30-20)13-31-22-26-25-21(29-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,28)
InChIKeyZJKWCNGCDSMLNS-UHFFFAOYSA-N
XLogP4.60
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50811796) is N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(NC(=O)CCc2nc(CSc3nnc(-c4ccccc4)o3)no2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ZJKWCNGCDSMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-8-9-17(12-15(14)2)23-19(28)10-11-20-24-18(27-30-20)13-31-22-26-25-21(29-22)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,28).
What are the key properties of N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 435.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50811796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).