2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C21H23N3O5S2 — CID 43974941

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-14(2)31(26,27)18-10-4-15(5-11-18)12-20-23-24-21(29-20)22-19(25)13-30-17-8-6-16(28-3)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24,25)
InChIKeyPKTKOJGGUZPBEQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.58
Rot. Bonds9

About 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 43974941) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID43974941
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-14(2)31(26,27)18-10-4-15(5-11-18)12-20-23-24-21(29-20)22-19(25)13-30-17-8-6-16(28-3)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24,25)
InChIKeyPKTKOJGGUZPBEQ-UHFFFAOYSA-N
XLogP3.58
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974901
2-(3-methoxyphenyl)-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43975016
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974931
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494
3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974806
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974667
1-(4-methoxyphenyl)sulfonyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 43974956
2-phenyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974889
3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974123
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974919
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 43974941) is 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is COc1ccc(SCC(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is PKTKOJGGUZPBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-14(2)31(26,27)18-10-4-15(5-11-18)12-20-23-24-21(29-20)22-19(25)13-30-17-8-6-16(28-3)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24,25).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 43974941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).