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

C38H43N5O4S — CID 44535513

IUPAC2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5s4)N4CCN(c5ccccc5OC)CC4)CC3)c2c1
InChIInChI=1S/C38H43N5O4S/c1-46-28-11-12-31-30(24-28)29(13-16-39-31)33(44)25-41-17-14-27(15-18-41)40-38(45)37(36-23-26-7-3-6-10-35(26)48-36)43-21-19-42(20-22-43)32-8-4-5-9-34(32)47-2/h3-13,16,23-24,27,33,37,44H,14-15,17-22,25H2,1-2H3,(H,40,45)/t33-,37?/m0/s1
InChIKeyRLEGSRXMQFKDBA-AYZYUMGXSA-N
MW665.86 g/mol
LogP5.64
Rot. Bonds10

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

2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 44535513) has the molecular formula C38H43N5O4S and a molecular weight of 665.86 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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID44535513
Molecular FormulaC38H43N5O4S
Molecular Weight665.86 g/mol
Exact Mass665.30
IUPAC Name2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5s4)N4CCN(c5ccccc5OC)CC4)CC3)c2c1
InChIInChI=1S/C38H43N5O4S/c1-46-28-11-12-31-30(24-28)29(13-16-39-31)33(44)25-41-17-14-27(15-18-41)40-38(45)37(36-23-26-7-3-6-10-35(26)48-36)43-21-19-42(20-22-43)32-8-4-5-9-34(32)47-2/h3-13,16,23-24,27,33,37,44H,14-15,17-22,25H2,1-2H3,(H,40,45)/t33-,37?/m0/s1
InChIKeyRLEGSRXMQFKDBA-AYZYUMGXSA-N
XLogP5.64
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-2-[4-(2-methoxyphenyl)piperazin-1-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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (CID 44535513) is 2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-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]-2-[4-(2-methoxyphenyl)piperazin-1-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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5s4)N4CCN(c5ccccc5OC)CC4)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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is RLEGSRXMQFKDBA-AYZYUMGXSA-N. The full InChI is InChI=1S/C38H43N5O4S/c1-46-28-11-12-31-30(24-28)29(13-16-39-31)33(44)25-41-17-14-27(15-18-41)40-38(45)37(36-23-26-7-3-6-10-35(26)48-36)43-21-19-42(20-22-43)32-8-4-5-9-34(32)47-2/h3-13,16,23-24,27,33,37,44H,14-15,17-22,25H2,1-2H3,(H,40,45)/t33-,37?/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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 665.86 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 44535513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).