piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate

C29H37N5O5S — CID 175240708

About piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate

piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate (PubChem CID 175240708) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate
• PubChem CID: 175240708
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC1CNCCN1)c1ccc(CN2N=C(c3ccc(OC)c(OC4CCCC4)c3)CSC2=O)cc1
• InChI: InChI=1S/C29H37N5O5S/c1-3-33(28(35)39-27-17-30-14-15-31-27)22-11-8-20(9-12-22)18-34-29(36)40-19-24(32-34)21-10-13-25(37-2)26(16-21)38-23-6-4-5-7-23/h8-13,16,23,27,30-31H,3-7,14-15,17-19H2,1-2H3
• InChIKey: WAIROUAWYSJIRS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate?

The IUPAC name of piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate (CID 175240708) is piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate.

What is the SMILES notation for piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate?

The canonical SMILES for piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate is CCN(C(=O)OC1CNCCN1)c1ccc(CN2N=C(c3ccc(OC)c(OC4CCCC4)c3)CSC2=O)cc1.

What is the InChIKey of piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate?

The InChIKey is WAIROUAWYSJIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-3-33(28(35)39-27-17-30-14-15-31-27)22-11-8-20(9-12-22)18-34-29(36)40-19-24(32-34)21-10-13-25(37-2)26(16-21)38-23-6-4-5-7-23/h8-13,16,23,27,30-31H,3-7,14-15,17-19H2,1-2H3.

What are the key properties of piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate?

piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate has a molecular weight of 567.71 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate is sourced from PubChem (CID 175240708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).