N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C22H17FN4O5S — CID 55732626

IUPACN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1nc(CN(C(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C22H17FN4O5S/c1-12(26-21(29)17-4-3-5-18(27(31)32)19(17)22(26)30)20(28)25(10-15-11-33-13(2)24-15)16-8-6-14(23)7-9-16/h3-9,11-12H,10H2,1-2H3
InChIKeyGDHIHKILFVFHJB-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.72
Rot. Bonds6

About N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55732626) has the molecular formula C22H17FN4O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55732626
Molecular FormulaC22H17FN4O5S
Molecular Weight468.47 g/mol
Exact Mass468.09
IUPAC NameN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1nc(CN(C(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C22H17FN4O5S/c1-12(26-21(29)17-4-3-5-18(27(31)32)19(17)22(26)30)20(28)25(10-15-11-33-13(2)24-15)16-8-6-14(23)7-9-16/h3-9,11-12H,10H2,1-2H3
InChIKeyGDHIHKILFVFHJB-UHFFFAOYSA-N
XLogP3.72
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-Fluoro-2-methylphenyl)-2-oxo-4-(thiophen-2-YL)azetidin-3-YL]-4-nitro-2,3-dihydro-1H-isoindole-1,3-dione
CID 6617861
2-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2208215
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione
CID 5219612
4-[4-(3-phenylpropyl)piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 26351747
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide
CID 25072167
2-[[[2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]amino]methyl]-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 57787024
N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-4-yl]-1,3-thiazole-4-carboxamide
CID 58578191
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide
CID 68590960
N-[2-(2-fluorophenyl)ethyl]-2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 90933951
4-[3-[4-(2-Ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluoroanilino]-2,3-dihydroisoindol-1-one
CID 178065182
[4-[4-(2-Methyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3852502
2-[[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
CID 16610718

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55732626) is N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1nc(CN(C(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccc(F)cc2)cs1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is GDHIHKILFVFHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5S/c1-12(26-21(29)17-4-3-5-18(27(31)32)19(17)22(26)30)20(28)25(10-15-11-33-13(2)24-15)16-8-6-14(23)7-9-16/h3-9,11-12H,10H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 468.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55732626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).