N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H24N6O3S3 — CID 23407783

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 23407783) has the molecular formula C20H24N6O3S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 23407783
• Molecular Formula: C20H24N6O3S3
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1nnc(CC)s1
• InChI: InChI=1S/C20H24N6O3S3/c1-5-11-26-16(12-32(28,29)15-9-7-13(3)8-10-15)22-25-20(26)30-14(4)18(27)21-19-24-23-17(6-2)31-19/h5,7-10,14H,1,6,11-12H2,2-4H3,(H,21,24,27)
• InChIKey: JJCALLRZMVOPHE-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 23407783) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1nnc(CC)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is JJCALLRZMVOPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S3/c1-5-11-26-16(12-32(28,29)15-9-7-13(3)8-10-15)22-25-20(26)30-14(4)18(27)21-19-24-23-17(6-2)31-19/h5,7-10,14H,1,6,11-12H2,2-4H3,(H,21,24,27).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 492.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 23407783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).