N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide

C21H24N4O3S — CID 3221842

About N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide

N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide (PubChem CID 3221842) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
• PubChem CID: 3221842
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1ccc(C)cc1
• InChI: InChI=1S/C21H24N4O3S/c1-5-21(3,4)22-19(26)18(17-7-6-12-28-17)25(15-10-8-14(2)9-11-15)20(27)16-13-29-24-23-16/h6-13,18H,5H2,1-4H3,(H,22,26)
• InChIKey: HFPSLMLPSBMCDZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?

The IUPAC name of N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide (CID 3221842) is N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide.

What is the SMILES notation for N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?

The canonical SMILES for N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide is CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1ccc(C)cc1.

What is the InChIKey of N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?

The InChIKey is HFPSLMLPSBMCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-5-21(3,4)22-19(26)18(17-7-6-12-28-17)25(15-10-8-14(2)9-11-15)20(27)16-13-29-24-23-16/h6-13,18H,5H2,1-4H3,(H,22,26).

What are the key properties of N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?

N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3221842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).