hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate

C32H43N3O4S2 — CID 68614023

IUPAChexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37)
InChIKeyONGQTEYIIKGJGV-UHFFFAOYSA-N
MW597.85 g/mol
LogP6.38
Rot. Bonds16

About hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate

hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (PubChem CID 68614023) has the molecular formula C32H43N3O4S2 and a molecular weight of 597.85 g/mol. Its IUPAC name is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
PubChem CID68614023
Molecular FormulaC32H43N3O4S2
Molecular Weight597.85 g/mol
Exact Mass597.27
IUPAC Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37)
InChIKeyONGQTEYIIKGJGV-UHFFFAOYSA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(thieno[2,3-b]thiophene-5-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-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The IUPAC name of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (CID 68614023) is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.
What is the SMILES notation for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The canonical SMILES for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is CCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1.
What is the InChIKey of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The InChIKey is ONGQTEYIIKGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S2/c1-2-3-4-8-20-39-31(38)27(34-30(37)28-22-26-16-21-40-32(26)41-28)11-12-29(36)33-17-13-24-14-18-35(19-15-24)23-25-9-6-5-7-10-25/h5-7,9-10,16,21-22,24,27H,2-4,8,11-15,17-20,23H2,1H3,(H,33,36)(H,34,37).
What are the key properties of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate has a molecular weight of 597.85 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is sourced from PubChem (CID 68614023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).