2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

C19H17N3O4S2 — CID 9451854

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H17N3O4S2/c1-2-7-22(10-14-4-3-8-27-14)17(23)11-28-19-21-20-18(26-19)13-5-6-15-16(9-13)25-12-24-15/h2-6,8-9H,1,7,10-12H2
InChIKeyAGHCDIYOVINBHM-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.83
Rot. Bonds8

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9451854) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9451854
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H17N3O4S2/c1-2-7-22(10-14-4-3-8-27-14)17(23)11-28-19-21-20-18(26-19)13-5-6-15-16(9-13)25-12-24-15/h2-6,8-9H,1,7,10-12H2
InChIKeyAGHCDIYOVINBHM-UHFFFAOYSA-N
XLogP3.83
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (CID 9451854) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AGHCDIYOVINBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-2-7-22(10-14-4-3-8-27-14)17(23)11-28-19-21-20-18(26-19)13-5-6-15-16(9-13)25-12-24-15/h2-6,8-9H,1,7,10-12H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 415.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9451854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).