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

C20H20N4O4S2 — CID 2559367

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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2559367) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 2559367
• Molecular Formula: C20H20N4O4S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.09
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1cccc(Nc2nnc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)s2)c1
• InChI: InChI=1S/C20H20N4O4S2/c1-12(18(25)21-10-13-6-7-16-17(8-13)28-11-27-16)29-20-24-23-19(30-20)22-14-4-3-5-15(9-14)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,23)/t12-/m1/s1
• InChIKey: MDOIAALFRMXURQ-GFCCVEGCSA-N
• XLogP: 3.82
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2559367) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1cccc(Nc2nnc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)s2)c1.

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

The InChIKey is MDOIAALFRMXURQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-12(18(25)21-10-13-6-7-16-17(8-13)28-11-27-16)29-20-24-23-19(30-20)22-14-4-3-5-15(9-14)26-2/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,23)/t12-/m1/s1.

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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 444.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2559367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).