N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H24N4O5S2 — CID 45354657

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 45354657) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 45354657
• Molecular Formula: C20H24N4O5S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H24N4O5S2/c1-3-7-24-18(15-6-8-31(26,27)11-15)22-23-20(24)30-13(2)19(25)21-10-14-4-5-16-17(9-14)29-12-28-16/h3-5,9,13,15H,1,6-8,10-12H2,2H3,(H,21,25)
• InChIKey: AWPGMWHYPHYVIX-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
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-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 45354657) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCS(=O)(=O)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is AWPGMWHYPHYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-3-7-24-18(15-6-8-31(26,27)11-15)22-23-20(24)30-13(2)19(25)21-10-14-4-5-16-17(9-14)29-12-28-16/h3-5,9,13,15H,1,6-8,10-12H2,2H3,(H,21,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 464.57 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 45354657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).