5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid

C27H32N4O4S — CID 42636375

IUPAC5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2cccnc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O4S/c32-24(28-14-10-19-11-15-31(16-12-19)18-20-5-2-1-3-6-20)9-8-22(27(34)35)30-25(33)23-17-21-7-4-13-29-26(21)36-23/h1-7,13,17,19,22H,8-12,14-16,18H2,(H,28,32)(H,30,33)(H,34,35)
InChIKeyWJDZQCQOYNSKOU-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.68
Rot. Bonds11

About 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid

5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid (PubChem CID 42636375) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid
PubChem CID42636375
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2cccnc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O4S/c32-24(28-14-10-19-11-15-31(16-12-19)18-20-5-2-1-3-6-20)9-8-22(27(34)35)30-25(33)23-17-21-7-4-13-29-26(21)36-23/h1-7,13,17,19,22H,8-12,14-16,18H2,(H,28,32)(H,30,33)(H,34,35)
InChIKeyWJDZQCQOYNSKOU-UHFFFAOYSA-N
XLogP3.68
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid?
The IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid (CID 42636375) is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid?
The canonical SMILES for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid is O=C(CCC(NC(=O)c1cc2cccnc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid?
The InChIKey is WJDZQCQOYNSKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c32-24(28-14-10-19-11-15-31(16-12-19)18-20-5-2-1-3-6-20)9-8-22(27(34)35)30-25(33)23-17-21-7-4-13-29-26(21)36-23/h1-7,13,17,19,22H,8-12,14-16,18H2,(H,28,32)(H,30,33)(H,34,35).
What are the key properties of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid?
5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid has a molecular weight of 508.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 42636375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).