N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H16N4O4S2 — CID 55481979

About N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55481979) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 55481979
• Molecular Formula: C17H16N4O4S2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.06
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: O=C(CCSc1nnc(NCc2ccco2)s1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O4S2/c22-15(19-11-3-4-13-14(8-11)25-10-24-13)5-7-26-17-21-20-16(27-17)18-9-12-2-1-6-23-12/h1-4,6,8H,5,7,9-10H2,(H,18,20)(H,19,22)
• InChIKey: SIMHKBAXBWLCFZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 55481979) is N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is O=C(CCSc1nnc(NCc2ccco2)s1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is SIMHKBAXBWLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c22-15(19-11-3-4-13-14(8-11)25-10-24-13)5-7-26-17-21-20-16(27-17)18-9-12-2-1-6-23-12/h1-4,6,8H,5,7,9-10H2,(H,18,20)(H,19,22).

What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 404.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).