2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C17H23N5O4S2 — CID 5108122

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1
InChIInChI=1S/C17H23N5O4S2/c1-3-16-19-20-17(26-16)27-12-15(23)18-13-4-6-14(7-5-13)21-8-10-22(11-9-21)28(2,24)25/h4-7H,3,8-12H2,1-2H3,(H,18,23)
InChIKeyRALBNHBYAYWNTM-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.44
Rot. Bonds7

About 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 5108122) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID5108122
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1
InChIInChI=1S/C17H23N5O4S2/c1-3-16-19-20-17(26-16)27-12-15(23)18-13-4-6-14(7-5-13)21-8-10-22(11-9-21)28(2,24)25/h4-7H,3,8-12H2,1-2H3,(H,18,23)
InChIKeyRALBNHBYAYWNTM-UHFFFAOYSA-N
XLogP1.44
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 5108122) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is RALBNHBYAYWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-3-16-19-20-17(26-16)27-12-15(23)18-13-4-6-14(7-5-13)21-8-10-22(11-9-21)28(2,24)25/h4-7H,3,8-12H2,1-2H3,(H,18,23).
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 5108122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).