4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide

C21H17N5O5S — CID 155478732

About 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide

4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 155478732) has the molecular formula C21H17N5O5S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide
• PubChem CID: 155478732
• Molecular Formula: C21H17N5O5S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.10
• IUPAC Name: 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide
• SMILES: Cc1occc1-c1nsnc1C(=O)NC(Cc1ccccc1)C(=O)C(=O)Nc1ncco1
• InChI: InChI=1S/C21H17N5O5S/c1-12-14(7-9-30-12)16-17(26-32-25-16)19(28)23-15(11-13-5-3-2-4-6-13)18(27)20(29)24-21-22-8-10-31-21/h2-10,15H,11H2,1H3,(H,23,28)(H,22,24,29)
• InChIKey: RXIXZMKVDTXDLP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 140.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide?

The IUPAC name of 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide (CID 155478732) is 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide.

What is the SMILES notation for 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide?

The canonical SMILES for 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide is Cc1occc1-c1nsnc1C(=O)NC(Cc1ccccc1)C(=O)C(=O)Nc1ncco1.

What is the InChIKey of 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide?

The InChIKey is RXIXZMKVDTXDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S/c1-12-14(7-9-30-12)16-17(26-32-25-16)19(28)23-15(11-13-5-3-2-4-6-13)18(27)20(29)24-21-22-8-10-31-21/h2-10,15H,11H2,1H3,(H,23,28)(H,22,24,29).

What are the key properties of 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide?

4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 155478732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).