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

C32H43N3O4S2 — CID 90777827

IUPAChexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-3-5-6-10-20-39-31(38)27(33-30(37)28-22-25-17-21-40-32(25)41-28)13-14-29(36)35(4-2)26-15-18-34(19-16-26)23-24-11-8-7-9-12-24/h7-9,11-12,17,21-22,26-27H,3-6,10,13-16,18-20,23H2,1-2H3,(H,33,37)
InChIKeyBKNXGRRLONZSJU-UHFFFAOYSA-N
MW597.85 g/mol
LogP6.48
Rot. Bonds15

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

hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (PubChem CID 90777827) has the molecular formula C32H43N3O4S2 and a molecular weight of 597.85 g/mol. Its IUPAC name is hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
PubChem CID90777827
Molecular FormulaC32H43N3O4S2
Molecular Weight597.85 g/mol
Exact Mass597.27
IUPAC Namehexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIInChI=1S/C32H43N3O4S2/c1-3-5-6-10-20-39-31(38)27(33-30(37)28-22-25-17-21-40-32(25)41-28)13-14-29(36)35(4-2)26-15-18-34(19-16-26)23-24-11-8-7-9-12-24/h7-9,11-12,17,21-22,26-27H,3-6,10,13-16,18-20,23H2,1-2H3,(H,33,37)
InChIKeyBKNXGRRLONZSJU-UHFFFAOYSA-N
XLogP6.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The IUPAC name of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate (CID 90777827) is hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate.
What is the SMILES notation for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The canonical SMILES for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is CCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1.
What is the InChIKey of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
The InChIKey is BKNXGRRLONZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S2/c1-3-5-6-10-20-39-31(38)27(33-30(37)28-22-25-17-21-40-32(25)41-28)13-14-29(36)35(4-2)26-15-18-34(19-16-26)23-24-11-8-7-9-12-24/h7-9,11-12,17,21-22,26-27H,3-6,10,13-16,18-20,23H2,1-2H3,(H,33,37).
What are the key properties of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate?
hexyl 5-[(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 6.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoate is sourced from PubChem (CID 90777827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).