2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C33H35N7O4S — CID 170559971

IUPAC2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESNCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C33H35N7O4S/c34-11-18-44-17-10-29(41)39-15-13-38(14-16-39)28-9-8-25(21-36-28)24-6-7-26-22-40(32(43)27(26)20-24)30(23-4-2-1-3-5-23)31(42)37-33-35-12-19-45-33/h1-9,12,19-21,30H,10-11,13-18,22,34H2,(H,35,37,42)
InChIKeyZUZDUIOVOGOQLG-UHFFFAOYSA-N
MW625.76 g/mol
LogP3.55
Rot. Bonds11

About 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 170559971) has the molecular formula C33H35N7O4S and a molecular weight of 625.76 g/mol. Its IUPAC name is 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID170559971
Molecular FormulaC33H35N7O4S
Molecular Weight625.76 g/mol
Exact Mass625.25
IUPAC Name2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESNCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C33H35N7O4S/c34-11-18-44-17-10-29(41)39-15-13-38(14-16-39)28-9-8-25(21-36-28)24-6-7-26-22-40(32(43)27(26)20-24)30(23-4-2-1-3-5-23)31(42)37-33-35-12-19-45-33/h1-9,12,19-21,30H,10-11,13-18,22,34H2,(H,35,37,42)
InChIKeyZUZDUIOVOGOQLG-UHFFFAOYSA-N
XLogP3.55
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 170559971) is 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is NCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.
What is the InChIKey of 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ZUZDUIOVOGOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O4S/c34-11-18-44-17-10-29(41)39-15-13-38(14-16-39)28-9-8-25(21-36-28)24-6-7-26-22-40(32(43)27(26)20-24)30(23-4-2-1-3-5-23)31(42)37-33-35-12-19-45-33/h1-9,12,19-21,30H,10-11,13-18,22,34H2,(H,35,37,42).
What are the key properties of 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 625.76 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[4-[3-(2-aminoethoxy)propanoyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 170559971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).