N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H15N5O4S2 — CID 46641902

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 46641902) has the molecular formula C15H15N5O4S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 46641902
• Molecular Formula: C15H15N5O4S2
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.06
• IUPAC Name: N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCNc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C15H15N5O4S2/c1-2-5-16-14-19-20-15(26-14)25-7-12(21)18-13(22)17-9-3-4-10-11(6-9)24-8-23-10/h2-4,6H,1,5,7-8H2,(H,16,19)(H2,17,18,21,22)
• InChIKey: ONQNNKQHTKMOEH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 46641902) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ONQNNKQHTKMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S2/c1-2-5-16-14-19-20-15(26-14)25-7-12(21)18-13(22)17-9-3-4-10-11(6-9)24-8-23-10/h2-4,6H,1,5,7-8H2,(H,16,19)(H2,17,18,21,22).

What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).