N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

C27H26F2N4O2S2 — CID 59138557

About N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 59138557) has the molecular formula C27H26F2N4O2S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
• PubChem CID: 59138557
• Molecular Formula: C27H26F2N4O2S2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(-c2ccc([C@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1F
• InChI: InChI=1S/C27H26F2N4O2S2/c1-5-33(4)24(34)19-10-9-16(14-20(19)29)21-11-12-22(37-21)23(17-7-6-8-18(28)13-17)27(2,3)25(35)31-26-32-30-15-36-26/h6-15,23H,5H2,1-4H3,(H,31,32,35)/t23-/m0/s1
• InChIKey: LOUOJKSKUQYQBM-QHCPKHFHSA-N
• XLogP: 6.43
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The IUPAC name of N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (CID 59138557) is N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.

What is the SMILES notation for N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The canonical SMILES for N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is CCN(C)C(=O)c1ccc(-c2ccc([C@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1F.

What is the InChIKey of N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The InChIKey is LOUOJKSKUQYQBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26F2N4O2S2/c1-5-33(4)24(34)19-10-9-16(14-20(19)29)21-11-12-22(37-21)23(17-7-6-8-18(28)13-17)27(2,3)25(35)31-26-32-30-15-36-26/h6-15,23H,5H2,1-4H3,(H,31,32,35)/t23-/m0/s1.

What are the key properties of N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 540.66 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).