5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C18H18N4O3S2 — CID 46327859

About 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327859) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46327859
• Molecular Formula: C18H18N4O3S2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.08
• IUPAC Name: 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(C)o3)s2)cc1
• InChI: InChI=1S/C18H18N4O3S2/c1-11-3-6-13(7-4-11)20-16(24)17-21-22-18(27-17)26-10-15(23)19-9-14-8-5-12(2)25-14/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XFNLYIQTVJKDGY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327859) is 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(C)o3)s2)cc1.

What is the InChIKey of 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XFNLYIQTVJKDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11-3-6-13(7-4-11)20-16(24)17-21-22-18(27-17)26-10-15(23)19-9-14-8-5-12(2)25-14/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24).

What are the key properties of 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).