N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H22N4O5S2 — CID 648484

IUPACN-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C22H22N4O5S2/c1-15(27)17-5-4-6-18(13-17)23-20(28)14-32-22-25-24-21(31-22)16-7-9-19(10-8-16)33(29,30)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,28)
InChIKeyNTBJJRMOHOYDPS-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.45
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 648484) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID648484
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC NameN-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C22H22N4O5S2/c1-15(27)17-5-4-6-18(13-17)23-20(28)14-32-22-25-24-21(31-22)16-7-9-19(10-8-16)33(29,30)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,28)
InChIKeyNTBJJRMOHOYDPS-UHFFFAOYSA-N
XLogP3.45
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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N,N-diethyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152538
ethyl 2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1152578
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 648484) is N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is NTBJJRMOHOYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-15(27)17-5-4-6-18(13-17)23-20(28)14-32-22-25-24-21(31-22)16-7-9-19(10-8-16)33(29,30)26-11-2-3-12-26/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,28).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 648484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).