2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H16N4O4S3 — CID 30928756

About 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30928756) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 30928756
• Molecular Formula: C15H16N4O4S3
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.03
• IUPAC Name: 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: NC(=O)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1
• InChI: InChI=1S/C15H16N4O4S3/c16-12(20)7-24-14-18-19-15(26-14)25-8-13(21)17-5-9-6-22-10-3-1-2-4-11(10)23-9/h1-4,9H,5-8H2,(H2,16,20)(H,17,21)/t9-/m1/s1
• InChIKey: ISLHHWYXRSACMF-SECBINFHSA-N
• XLogP: 1.16
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30928756) is 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1.

What is the InChIKey of 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ISLHHWYXRSACMF-SECBINFHSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c16-12(20)7-24-14-18-19-15(26-14)25-8-13(21)17-5-9-6-22-10-3-1-2-4-11(10)23-9/h1-4,9H,5-8H2,(H2,16,20)(H,17,21)/t9-/m1/s1.

What are the key properties of 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30928756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).