3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

C15H13N3O2S2 — CID 42110026

IUPAC3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1cccc(C(=O)Nc2nnc(Cc3cccs3)o2)c1
InChIInChI=1S/C15H13N3O2S2/c1-21-11-5-2-4-10(8-11)14(19)16-15-18-17-13(20-15)9-12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,18,19)
InChIKeyJKRBAFAHLLKDSA-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.70
Rot. Bonds5

About 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 42110026) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID42110026
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1cccc(C(=O)Nc2nnc(Cc3cccs3)o2)c1
InChIInChI=1S/C15H13N3O2S2/c1-21-11-5-2-4-10(8-11)14(19)16-15-18-17-13(20-15)9-12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,18,19)
InChIKeyJKRBAFAHLLKDSA-UHFFFAOYSA-N
XLogP3.70
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 42110026) is 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is CSc1cccc(C(=O)Nc2nnc(Cc3cccs3)o2)c1.
What is the InChIKey of 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is JKRBAFAHLLKDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-21-11-5-2-4-10(8-11)14(19)16-15-18-17-13(20-15)9-12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,18,19).
What are the key properties of 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 331.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 42110026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).