N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H22N4O3S2 — CID 23850917

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23850917) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 23850917
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)c1ccc(Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cc1
• InChI: InChI=1S/C21H22N4O3S2/c1-13(2)15-4-6-16(7-5-15)23-20-24-25-21(30-20)29-11-19(26)22-10-14-3-8-17-18(9-14)28-12-27-17/h3-9,13H,10-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: PYKWXLUKKCLQKP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	4.54
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-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23850917) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)c1ccc(Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cc1.

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

The InChIKey is PYKWXLUKKCLQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-13(2)15-4-6-16(7-5-15)23-20-24-25-21(30-20)29-11-19(26)22-10-14-3-8-17-18(9-14)28-12-27-17/h3-9,13H,10-12H2,1-2H3,(H,22,26)(H,23,24).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 4.54, 8 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-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23850917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).