N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide

C20H27FN5OS+ — CID 9030019

IUPACN-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)Cc3nc(C)cs3)cc2F)CC1
InChIInChI=1S/C20H26FN5OS/c1-4-25-7-9-26(10-8-25)18-6-5-16(11-17(18)21)15(3)23-24-19(27)12-20-22-14(2)13-28-20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,24,27)/p+1/b23-15-
InChIKeyXABXVPZCFSAEIP-HAHDFKILSA-O
MW404.54 g/mol
LogP1.40
Rot. Bonds6

About N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide

N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 9030019) has the molecular formula C20H27FN5OS+ and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID9030019
Molecular FormulaC20H27FN5OS+
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)Cc3nc(C)cs3)cc2F)CC1
InChIInChI=1S/C20H26FN5OS/c1-4-25-7-9-26(10-8-25)18-6-5-16(11-17(18)21)15(3)23-24-19(27)12-20-22-14(2)13-28-20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,24,27)/p+1/b23-15-
InChIKeyXABXVPZCFSAEIP-HAHDFKILSA-O
XLogP1.40
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015567
2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
CID 9256183
N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9179951
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
CID 9256841
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029129
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9028724
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029761
N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029766
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029099
2-(4-methyl-1,3-thiazol-2-yl)-N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]acetamide
CID 9029885
2-(4-methyl-1,3-thiazol-2-yl)-N-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]acetamide
CID 9030044
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 34193850

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 9030019) is N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide is CC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)Cc3nc(C)cs3)cc2F)CC1.
What is the InChIKey of N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is XABXVPZCFSAEIP-HAHDFKILSA-O. The full InChI is InChI=1S/C20H26FN5OS/c1-4-25-7-9-26(10-8-25)18-6-5-16(11-17(18)21)15(3)23-24-19(27)12-20-22-14(2)13-28-20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,24,27)/p+1/b23-15-.
What are the key properties of N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide?
N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 9030019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).