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

C27H26F2N4O2S2 — CID 59138656

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

4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide (PubChem CID 59138656) has the molecular formula C27H26F2N4O2S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide
• PubChem CID: 59138656
• Molecular Formula: C27H26F2N4O2S2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.15
• IUPAC Name: 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(-c2ccc(C(c3cc(F)cc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
• InChI: InChI=1S/C27H26F2N4O2S2/c1-5-33(4)24(34)17-8-6-16(7-9-17)21-10-11-22(37-21)23(18-12-19(28)14-20(29)13-18)27(2,3)25(35)31-26-32-30-15-36-26/h6-15,23H,5H2,1-4H3,(H,31,32,35)
• InChIKey: YRBONQJHLJUTHZ-UHFFFAOYSA-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 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide?

The IUPAC name of 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide (CID 59138656) is 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide.

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

The canonical SMILES for 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(-c2ccc(C(c3cc(F)cc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1.

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

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

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

4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-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 4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 59138656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).