N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H21N5O5S2 — CID 46639601

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 46639601) has the molecular formula C18H21N5O5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 46639601
• Molecular Formula: C18H21N5O5S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.10
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(NCC2CCCO2)s1)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N5O5S2/c24-15(10-29-18-23-22-17(30-18)19-9-12-2-1-5-26-12)21-16(25)20-11-3-4-13-14(8-11)28-7-6-27-13/h3-4,8,12H,1-2,5-7,9-10H2,(H,19,22)(H2,20,21,24,25)
• InChIKey: MZVOUYHVGGRLEO-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 46639601) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCC2CCCO2)s1)NC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is MZVOUYHVGGRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S2/c24-15(10-29-18-23-22-17(30-18)19-9-12-2-1-5-26-12)21-16(25)20-11-3-4-13-14(8-11)28-7-6-27-13/h3-4,8,12H,1-2,5-7,9-10H2,(H,19,22)(H2,20,21,24,25).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46639601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).