N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide

C20H29FN4OS — CID 7237923

About N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide

N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide (PubChem CID 7237923) has the molecular formula C20H29FN4OS and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
• PubChem CID: 7237923
• Molecular Formula: C20H29FN4OS
• Molecular Weight: 392.54 g/mol
• Exact Mass: 392.20
• IUPAC Name: N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
• SMILES: CCCCN(CCC(=O)N[C@@H](C)CC)c1nc(Cc2ccc(F)cc2)ns1
• InChI: InChI=1S/C20H29FN4OS/c1-4-6-12-25(13-11-19(26)22-15(3)5-2)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26)/t15-/m0/s1
• InChIKey: QRJKGBBBEWNMII-HNNXBMFYSA-N
• XLogP: 4.18
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?

The IUPAC name of N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide (CID 7237923) is N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide is CCCCN(CCC(=O)N[C@@H](C)CC)c1nc(Cc2ccc(F)cc2)ns1.

What is the InChIKey of N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?

The InChIKey is QRJKGBBBEWNMII-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29FN4OS/c1-4-6-12-25(13-11-19(26)22-15(3)5-2)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26)/t15-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide?

N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide has a molecular weight of 392.54 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide is sourced from PubChem (CID 7237923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).