2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

C27H29N3O3S — CID 44535555

IUPAC2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)Cc4cc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C27H29N3O3S/c1-33-20-6-7-24-23(15-20)22(8-11-28-24)25(31)17-30-12-9-19(10-13-30)29-27(32)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25,31H,9-10,12-13,16-17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyXDUBUBPRCDICOC-VWLOTQADSA-N
MW475.61 g/mol
LogP4.31
Rot. Bonds7

About 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535555) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
PubChem CID44535555
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)Cc4cc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C27H29N3O3S/c1-33-20-6-7-24-23(15-20)22(8-11-28-24)25(31)17-30-12-9-19(10-13-30)29-27(32)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25,31H,9-10,12-13,16-17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyXDUBUBPRCDICOC-VWLOTQADSA-N
XLogP4.31
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535555) is 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)Cc4cc5ccccc5s4)CC3)c2c1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The InChIKey is XDUBUBPRCDICOC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-33-20-6-7-24-23(15-20)22(8-11-28-24)25(31)17-30-12-9-19(10-13-30)29-27(32)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25,31H,9-10,12-13,16-17H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 475.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).