N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C20H20ClN3O2S — CID 55481973

IUPACN-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cc(C)cc(-c2nnc(SCCC(=O)NCc3ccccc3Cl)o2)c1
InChIInChI=1S/C20H20ClN3O2S/c1-13-9-14(2)11-16(10-13)19-23-24-20(26-19)27-8-7-18(25)22-12-15-5-3-4-6-17(15)21/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,25)
InChIKeyIBLTXLGLMKRQEG-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.81
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55481973) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID55481973
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1cc(C)cc(-c2nnc(SCCC(=O)NCc3ccccc3Cl)o2)c1
InChIInChI=1S/C20H20ClN3O2S/c1-13-9-14(2)11-16(10-13)19-23-24-20(26-19)27-8-7-18(25)22-12-15-5-3-4-6-17(15)21/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,25)
InChIKeyIBLTXLGLMKRQEG-UHFFFAOYSA-N
XLogP4.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 51303445
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 46683441
N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562337
N-[(2-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2342347
N-[(2,5-dimethylphenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 131890257
N-[(2-methoxyphenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682734
(2S)-N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9308008
N-[(2-chlorophenyl)methyl]-2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 52906292
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562608
3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55483019
N-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4017251
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55482457

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 55481973) is N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is Cc1cc(C)cc(-c2nnc(SCCC(=O)NCc3ccccc3Cl)o2)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IBLTXLGLMKRQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13-9-14(2)11-16(10-13)19-23-24-20(26-19)27-8-7-18(25)22-12-15-5-3-4-6-17(15)21/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 401.92 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).