N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C23H26N4O4S2 — CID 652681

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-17-6-8-18(9-7-17)22-25-26-23(31-22)32-16-21(28)24-19-10-12-20(13-11-19)33(29,30)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeySOKBZWRCQMGSKR-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.34
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 652681) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID652681
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-17-6-8-18(9-7-17)22-25-26-23(31-22)32-16-21(28)24-19-10-12-20(13-11-19)33(29,30)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28)
InChIKeySOKBZWRCQMGSKR-UHFFFAOYSA-N
XLogP4.34
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 652681) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SOKBZWRCQMGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-17-6-8-18(9-7-17)22-25-26-23(31-22)32-16-21(28)24-19-10-12-20(13-11-19)33(29,30)27-14-4-2-3-5-15-27/h6-13H,2-5,14-16H2,1H3,(H,24,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 652681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).