2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C21H24N4O2S4 — CID 46825279

About 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 46825279) has the molecular formula C21H24N4O2S4 and a molecular weight of 492.72 g/mol. Its IUPAC name is 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
• PubChem CID: 46825279
• Molecular Formula: C21H24N4O2S4
• Molecular Weight: 492.72 g/mol
• Exact Mass: 492.08
• IUPAC Name: 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
• SMILES: CCCNC(=O)CSc1nnc(SCC(=O)NC(c2ccc(C)cc2)c2cccs2)s1
• InChI: InChI=1S/C21H24N4O2S4/c1-3-10-22-17(26)12-29-20-24-25-21(31-20)30-13-18(27)23-19(16-5-4-11-28-16)15-8-6-14(2)7-9-15/h4-9,11,19H,3,10,12-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: VGXFFDCZGQXEKD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?

The IUPAC name of 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 46825279) is 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

What is the SMILES notation for 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?

The canonical SMILES for 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCC(=O)NC(c2ccc(C)cc2)c2cccs2)s1.

What is the InChIKey of 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?

The InChIKey is VGXFFDCZGQXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S4/c1-3-10-22-17(26)12-29-20-24-25-21(31-20)30-13-18(27)23-19(16-5-4-11-28-16)15-8-6-14(2)7-9-15/h4-9,11,19H,3,10,12-13H2,1-2H3,(H,22,26)(H,23,27).

What are the key properties of 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?

2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 492.72 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 46825279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).