[1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C29H36N4O4S — CID 66755857

About [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66755857) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66755857
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCO)s2)CC1
• InChI: InChI=1S/C29H36N4O4S/c34-19-15-31-20-24-10-11-28(38-24)27(35)21-30-14-18-33-16-12-23(13-17-33)37-29(36)32-26-9-5-4-8-25(26)22-6-2-1-3-7-22/h1-11,23,30-31,34H,12-21H2,(H,32,36)
• InChIKey: NAOZELPKRSTILI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66755857) is [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCO)s2)CC1.

What is the InChIKey of [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NAOZELPKRSTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c34-19-15-31-20-24-10-11-28(38-24)27(35)21-30-14-18-33-16-12-23(13-17-33)37-29(36)32-26-9-5-4-8-25(26)22-6-2-1-3-7-22/h1-11,23,30-31,34H,12-21H2,(H,32,36).

What are the key properties of [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 536.70 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66755857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).