N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide

C22H26N4O2S3 — CID 45355481

About N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide

N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide (PubChem CID 45355481) has the molecular formula C22H26N4O2S3 and a molecular weight of 474.68 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide
• PubChem CID: 45355481
• Molecular Formula: C22H26N4O2S3
• Molecular Weight: 474.68 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide
• SMILES: C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)C(C)Cc2cccs2)s1
• InChI: InChI=1S/C22H26N4O2S3/c1-4-11-23-21-24-25-22(31-21)30-15-20(27)26(16(2)13-19-6-5-12-29-19)14-17-7-9-18(28-3)10-8-17/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,23,24)
• InChIKey: QSEKOCRFWZYBLT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide (CID 45355481) is N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide is C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)C(C)Cc2cccs2)s1.

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

The InChIKey is QSEKOCRFWZYBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S3/c1-4-11-23-21-24-25-22(31-21)30-15-20(27)26(16(2)13-19-6-5-12-29-19)14-17-7-9-18(28-3)10-8-17/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,23,24).

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

N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide has a molecular weight of 474.68 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylpropan-2-yl)acetamide is sourced from PubChem (CID 45355481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).