N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H20N4O3S2 — CID 3983625

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 3983625) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 3983625
• Molecular Formula: C20H20N4O3S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1cccc(Nc2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)s2)c1
• InChI: InChI=1S/C20H20N4O3S2/c1-12-4-3-5-15(8-12)22-19-23-24-20(29-19)28-13(2)18(25)21-10-14-6-7-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PBCYRFPBLRJUBB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 3983625) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1cccc(Nc2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)s2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is PBCYRFPBLRJUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-12-4-3-5-15(8-12)22-19-23-24-20(29-19)28-13(2)18(25)21-10-14-6-7-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,23).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 3983625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).