1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea

C20H27FN6O2S — CID 58430555

About 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea

1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430555) has the molecular formula C20H27FN6O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 58430555
• Molecular Formula: C20H27FN6O2S
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.19
• IUPAC Name: 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: COc1ccc(F)c(CN2CCN(c3nnc(NC(=O)NC4CCCC4)s3)CC2)c1
• InChI: InChI=1S/C20H27FN6O2S/c1-29-16-6-7-17(21)14(12-16)13-26-8-10-27(11-9-26)20-25-24-19(30-20)23-18(28)22-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H2,22,23,24,28)
• InChIKey: FIENIVQGDBYDIU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 58430555) is 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is COc1ccc(F)c(CN2CCN(c3nnc(NC(=O)NC4CCCC4)s3)CC2)c1.

What is the InChIKey of 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is FIENIVQGDBYDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2S/c1-29-16-6-7-17(21)14(12-16)13-26-8-10-27(11-9-26)20-25-24-19(30-20)23-18(28)22-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H2,22,23,24,28).

What are the key properties of 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea?

1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 434.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).