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

C29H37N5O4S — CID 142672107

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

2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 142672107) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
• PubChem CID: 142672107
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
• SMILES: COc1ccc(C2=NN(Cc3ccc(NC(=O)OCCN4CCNCC4)cc3)C(=O)SC2)cc1C1CCCC1
• InChI: InChI=1S/C29H37N5O4S/c1-37-27-11-8-23(18-25(27)22-4-2-3-5-22)26-20-39-29(36)34(32-26)19-21-6-9-24(10-7-21)31-28(35)38-17-16-33-14-12-30-13-15-33/h6-11,18,22,30H,2-5,12-17,19-20H2,1H3,(H,31,35)
• InChIKey: XTSYSMHZYRHJME-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 142672107) is 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

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

The canonical SMILES for 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is COc1ccc(C2=NN(Cc3ccc(NC(=O)OCCN4CCNCC4)cc3)C(=O)SC2)cc1C1CCCC1.

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

The InChIKey is XTSYSMHZYRHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-37-27-11-8-23(18-25(27)22-4-2-3-5-22)26-20-39-29(36)34(32-26)19-21-6-9-24(10-7-21)31-28(35)38-17-16-33-14-12-30-13-15-33/h6-11,18,22,30H,2-5,12-17,19-20H2,1H3,(H,31,35).

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

2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 551.71 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 142672107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).