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

C22H24N4O4S2 — CID 647708

IUPACN-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O4S2/c1-15-11-16(2)13-18(12-15)23-20(27)14-31-22-25-24-21(30-22)17-5-7-19(8-6-17)32(28,29)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,27)
InChIKeyXVDWYDKXTHMTLN-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.87
Rot. Bonds7

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

N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 647708) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID647708
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC NameN-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O4S2/c1-15-11-16(2)13-18(12-15)23-20(27)14-31-22-25-24-21(30-22)17-5-7-19(8-6-17)32(28,29)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,27)
InChIKeyXVDWYDKXTHMTLN-UHFFFAOYSA-N
XLogP3.87
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 647708) is N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XVDWYDKXTHMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-15-11-16(2)13-18(12-15)23-20(27)14-31-22-25-24-21(30-22)17-5-7-19(8-6-17)32(28,29)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,23,27).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 647708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).