2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide

C33H38FN5O3S — CID 44535649

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cccs4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1
InChIInChI=1S/C33H38FN5O3S/c1-42-26-8-9-29-28(21-26)27(10-13-35-29)30(40)22-37-14-11-24(12-15-37)36-33(41)32(31-3-2-20-43-31)39-18-16-38(17-19-39)25-6-4-23(34)5-7-25/h2-10,13,20-21,24,30,32,40H,11-12,14-19,22H2,1H3,(H,36,41)/t30-,32?/m0/s1
InChIKeyKXKRRBCODZJAMA-TZYYSAMKSA-N
MW603.76 g/mol
LogP4.62
Rot. Bonds9

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide (PubChem CID 44535649) has the molecular formula C33H38FN5O3S and a molecular weight of 603.76 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
PubChem CID44535649
Molecular FormulaC33H38FN5O3S
Molecular Weight603.76 g/mol
Exact Mass603.27
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cccs4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1
InChIInChI=1S/C33H38FN5O3S/c1-42-26-8-9-29-28(21-26)27(10-13-35-29)30(40)22-37-14-11-24(12-15-37)36-33(41)32(31-3-2-20-43-31)39-18-16-38(17-19-39)25-6-4-23(34)5-7-25/h2-10,13,20-21,24,30,32,40H,11-12,14-19,22H2,1H3,(H,36,41)/t30-,32?/m0/s1
InChIKeyKXKRRBCODZJAMA-TZYYSAMKSA-N
XLogP4.62
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide (CID 44535649) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cccs4)N4CCN(c5ccc(F)cc5)CC4)CC3)c2c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide?
The InChIKey is KXKRRBCODZJAMA-TZYYSAMKSA-N. The full InChI is InChI=1S/C33H38FN5O3S/c1-42-26-8-9-29-28(21-26)27(10-13-35-29)30(40)22-37-14-11-24(12-15-37)36-33(41)32(31-3-2-20-43-31)39-18-16-38(17-19-39)25-6-4-23(34)5-7-25/h2-10,13,20-21,24,30,32,40H,11-12,14-19,22H2,1H3,(H,36,41)/t30-,32?/m0/s1.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide has a molecular weight of 603.76 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 44535649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).