3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

C20H21N3O5S2 — CID 43974123

IUPAC3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1
InChIInChI=1S/C20H21N3O5S2/c1-27-15-5-9-17(10-6-15)30(25,26)12-11-18(24)21-20-23-22-19(28-20)13-14-3-7-16(29-2)8-4-14/h3-10H,11-13H2,1-2H3,(H,21,23,24)
InChIKeyXDDVYCGCEHRDOE-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.19
Rot. Bonds9

About 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 43974123) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
PubChem CID43974123
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1
InChIInChI=1S/C20H21N3O5S2/c1-27-15-5-9-17(10-6-15)30(25,26)12-11-18(24)21-20-23-22-19(28-20)13-14-3-7-16(29-2)8-4-14/h3-10H,11-13H2,1-2H3,(H,21,23,24)
InChIKeyXDDVYCGCEHRDOE-UHFFFAOYSA-N
XLogP3.19
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974095
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
4-(benzenesulfonyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974118
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41226586
3-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43973273
2-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973309
3-(benzenesulfonyl)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16917587
2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974941
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482
1-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 43974141
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 16917950
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (CID 43974123) is 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is COc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The InChIKey is XDDVYCGCEHRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-27-15-5-9-17(10-6-15)30(25,26)12-11-18(24)21-20-23-22-19(28-20)13-14-3-7-16(29-2)8-4-14/h3-10H,11-13H2,1-2H3,(H,21,23,24).
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 447.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 43974123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).