2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide

C26H24ClFN4O2S2 — CID 59138513

About 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide

2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (PubChem CID 59138513) has the molecular formula C26H24ClFN4O2S2 and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
• PubChem CID: 59138513
• Molecular Formula: C26H24ClFN4O2S2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.10
• IUPAC Name: 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1Cl
• InChI: InChI=1S/C26H24ClFN4O2S2/c1-26(2,24(34)30-25-31-29-14-35-25)22(16-6-5-7-17(28)12-16)21-11-10-20(36-21)15-8-9-18(19(27)13-15)23(33)32(3)4/h5-14,22H,1-4H3,(H,30,31,34)/t22-/m1/s1
• InChIKey: LLHVHBXNJSTGIQ-JOCHJYFZSA-N
• XLogP: 6.56
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?

The IUPAC name of 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (CID 59138513) is 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1Cl.

What is the InChIKey of 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?

The InChIKey is LLHVHBXNJSTGIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24ClFN4O2S2/c1-26(2,24(34)30-25-31-29-14-35-25)22(16-6-5-7-17(28)12-16)21-11-10-20(36-21)15-8-9-18(19(27)13-15)23(33)32(3)4/h5-14,22H,1-4H3,(H,30,31,34)/t22-/m1/s1.

What are the key properties of 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?

2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide has a molecular weight of 543.09 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59138513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).