2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C20H22N4O2S2 — CID 40833537

About 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 40833537) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 40833537
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1
• InChI: InChI=1S/C20H22N4O2S2/c1-3-13(4-2)18(26)22-19-23-24-20(28-19)27-12-17(25)21-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: YRMCGRVWICCSKW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 40833537) is 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1.

What is the InChIKey of 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is YRMCGRVWICCSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-13(4-2)18(26)22-19-23-24-20(28-19)27-12-17(25)21-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,3-4,12H2,1-2H3,(H,21,25)(H,22,23,26).

What are the key properties of 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?

2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 414.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 40833537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).