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

C16H21N5O4S2 — CID 4672615

IUPAC2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1
InChIInChI=1S/C16H21N5O4S2/c1-12-18-19-16(25-12)26-11-15(22)17-13-3-5-14(6-4-13)20-7-9-21(10-8-20)27(2,23)24/h3-6H,7-11H2,1-2H3,(H,17,22)
InChIKeyJFVFKOPEPPQWNL-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.19
Rot. Bonds6

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

2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4672615) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID4672615
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1
InChIInChI=1S/C16H21N5O4S2/c1-12-18-19-16(25-12)26-11-15(22)17-13-3-5-14(6-4-13)20-7-9-21(10-8-20)27(2,23)24/h3-6H,7-11H2,1-2H3,(H,17,22)
InChIKeyJFVFKOPEPPQWNL-UHFFFAOYSA-N
XLogP1.19
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.19
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-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 4672615) is 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1.
What is the InChIKey of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is JFVFKOPEPPQWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-12-18-19-16(25-12)26-11-15(22)17-13-3-5-14(6-4-13)20-7-9-21(10-8-20)27(2,23)24/h3-6H,7-11H2,1-2H3,(H,17,22).
What are the key properties of 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4672615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).