N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C26H32N6O2S — CID 172975338

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCN(C)c1ccc(CCNC(=O)CC2SC(=N/N=C/c3ccc(N4CCCC4)cc3)NC2=O)cc1
InChIInChI=1S/C26H32N6O2S/c1-31(2)21-9-5-19(6-10-21)13-14-27-24(33)17-23-25(34)29-26(35-23)30-28-18-20-7-11-22(12-8-20)32-15-3-4-16-32/h5-12,18,23H,3-4,13-17H2,1-2H3,(H,27,33)(H,29,30,34)/b28-18+
InChIKeyMAIACBHMHYMRCG-MTDXEUNCSA-N
MW492.65 g/mol
LogP3.02
Rot. Bonds9

About N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 172975338) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID172975338
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCN(C)c1ccc(CCNC(=O)CC2SC(=N/N=C/c3ccc(N4CCCC4)cc3)NC2=O)cc1
InChIInChI=1S/C26H32N6O2S/c1-31(2)21-9-5-19(6-10-21)13-14-27-24(33)17-23-25(34)29-26(35-23)30-28-18-20-7-11-22(12-8-20)32-15-3-4-16-32/h5-12,18,23H,3-4,13-17H2,1-2H3,(H,27,33)(H,29,30,34)/b28-18+
InChIKeyMAIACBHMHYMRCG-MTDXEUNCSA-N
XLogP3.02
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[(2E)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137291878
2-[(2Z,5R)-2-[(Z)-(4-cyanophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 135906839
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 137291856
2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619931
2-[(2E,5R)-2-[(Z)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135768505
(2E)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 135706901
2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 153327113
(2E,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135780040
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-(2-oxo-2-thiophen-2-ylethyl)-1,3-thiazolidin-4-one
CID 135757259
3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135847123
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 174087995
2-[[2-[(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135626169

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 172975338) is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CN(C)c1ccc(CCNC(=O)CC2SC(=N/N=C/c3ccc(N4CCCC4)cc3)NC2=O)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is MAIACBHMHYMRCG-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-31(2)21-9-5-19(6-10-21)13-14-27-24(33)17-23-25(34)29-26(35-23)30-28-18-20-7-11-22(12-8-20)32-15-3-4-16-32/h5-12,18,23H,3-4,13-17H2,1-2H3,(H,27,33)(H,29,30,34)/b28-18+.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 492.65 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 172975338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).