N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide

C20H21FN4O3S — CID 652112

About N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide

N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 652112) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
• PubChem CID: 652112
• Molecular Formula: C20H21FN4O3S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.13
• IUPAC Name: N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1
• InChI: InChI=1S/C20H21FN4O3S/c1-4-20(2,3)22-18(26)17(16-9-6-10-28-16)25(14-8-5-7-13(21)11-14)19(27)15-12-29-24-23-15/h5-12,17H,4H2,1-3H3,(H,22,26)
• InChIKey: SMCZJWLMBHPZQO-UHFFFAOYSA-N
• XLogP: 3.96
• 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	416.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?

The IUPAC name of N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide (CID 652112) is N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

What is the SMILES notation for N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?

The canonical SMILES for N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide is CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?

The InChIKey is SMCZJWLMBHPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-4-20(2,3)22-18(26)17(16-9-6-10-28-16)25(14-8-5-7-13(21)11-14)19(27)15-12-29-24-23-15/h5-12,17H,4H2,1-3H3,(H,22,26).

What are the key properties of N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?

N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 652112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).