N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide

C21H23N3O2S — CID 16840682

IUPACN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-13(2)27-18-7-5-6-17(11-18)20(25)22-21-24-23-19(26-21)12-16-9-8-14(3)10-15(16)4/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyYZROQOVHBOQQFT-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.03
Rot. Bonds6

About N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide

N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide (PubChem CID 16840682) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
PubChem CID16840682
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-13(2)27-18-7-5-6-17(11-18)20(25)22-21-24-23-19(26-21)12-16-9-8-14(3)10-15(16)4/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyYZROQOVHBOQQFT-UHFFFAOYSA-N
XLogP5.03
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide (CID 16840682) is N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide is Cc1ccc(Cc2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c(C)c1.
What is the InChIKey of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The InChIKey is YZROQOVHBOQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13(2)27-18-7-5-6-17(11-18)20(25)22-21-24-23-19(26-21)12-16-9-8-14(3)10-15(16)4/h5-11,13H,12H2,1-4H3,(H,22,24,25).
What are the key properties of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 16840682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).