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

C14H15N3O3S3 — CID 42976942

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

N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 42976942) has the molecular formula C14H15N3O3S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 42976942
• Molecular Formula: C14H15N3O3S3
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.03
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: CCSc1nnc(SC(C)C(=O)Nc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C14H15N3O3S3/c1-3-21-13-16-17-14(23-13)22-8(2)12(18)15-9-4-5-10-11(6-9)20-7-19-10/h4-6,8H,3,7H2,1-2H3,(H,15,18)
• InChIKey: SPGFSBHRMOYXMS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 42976942) is N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CCSc1nnc(SC(C)C(=O)Nc2ccc3c(c2)OCO3)s1.

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

The InChIKey is SPGFSBHRMOYXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S3/c1-3-21-13-16-17-14(23-13)22-8(2)12(18)15-9-4-5-10-11(6-9)20-7-19-10/h4-6,8H,3,7H2,1-2H3,(H,15,18).

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

N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 369.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 42976942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).