hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate

C30H43N3O4S — CID 68613051

IUPAChexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIInChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)
InChIKeyOCZMNYKUZZMGJF-UHFFFAOYSA-N
MW541.76 g/mol
LogP5.17
Rot. Bonds16

About hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate

hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate (PubChem CID 68613051) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
PubChem CID68613051
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIInChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35)
InChIKeyOCZMNYKUZZMGJF-UHFFFAOYSA-N
XLogP5.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The IUPAC name of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate (CID 68613051) is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate.
What is the SMILES notation for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The canonical SMILES for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate is CCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1.
What is the InChIKey of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
The InChIKey is OCZMNYKUZZMGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-2-3-4-8-21-37-30(36)26(32-29(35)27-12-9-22-38-27)13-14-28(34)31-18-15-24-16-19-33(20-17-24)23-25-10-6-5-7-11-25/h5-7,9-12,22,24,26H,2-4,8,13-21,23H2,1H3,(H,31,34)(H,32,35).
What are the key properties of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate?
hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate has a molecular weight of 541.76 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoate is sourced from PubChem (CID 68613051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).