N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C19H22N4O4S2 — CID 16576021

About N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16576021) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
• PubChem CID: 16576021
• Molecular Formula: C19H22N4O4S2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.11
• IUPAC Name: N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
• SMILES: CCOCCCNc1nnc(SCc2cc(=O)oc3cc(NC(C)=O)ccc23)s1
• InChI: InChI=1S/C19H22N4O4S2/c1-3-26-8-4-7-20-18-22-23-19(29-18)28-11-13-9-17(25)27-16-10-14(21-12(2)24)5-6-15(13)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: SVBYZVRPCMGLQU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The IUPAC name of N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16576021) is N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

What is the SMILES notation for N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The canonical SMILES for N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CCOCCCNc1nnc(SCc2cc(=O)oc3cc(NC(C)=O)ccc23)s1.

What is the InChIKey of N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The InChIKey is SVBYZVRPCMGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-3-26-8-4-7-20-18-22-23-19(29-18)28-11-13-9-17(25)27-16-10-14(21-12(2)24)5-6-15(13)16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,20,22)(H,21,24).

What are the key properties of N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16576021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).