N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C21H18FN3O5S — CID 2721716

IUPACN-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FN3O5S/c1-25-20(28)15(19(27)24-21(25)31)9-12-3-8-16(17(10-12)29-2)30-11-18(26)23-14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,27,31)/b15-9+
InChIKeyGSYPIMMAFJYLMT-OQLLNIDSSA-N
MW443.46 g/mol
LogP2.11
Rot. Bonds6

About N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 2721716) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID2721716
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC NameN-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FN3O5S/c1-25-20(28)15(19(27)24-21(25)31)9-12-3-8-16(17(10-12)29-2)30-11-18(26)23-14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,27,31)/b15-9+
InChIKeyGSYPIMMAFJYLMT-OQLLNIDSSA-N
XLogP2.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
N-(4-fluorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808356
2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386947
3-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3560018
2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126368128
N-(4-fluorophenyl)-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 3619627
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126060369
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126374885
N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126229262

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 2721716) is N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is GSYPIMMAFJYLMT-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-25-20(28)15(19(27)24-21(25)31)9-12-3-8-16(17(10-12)29-2)30-11-18(26)23-14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26)(H,24,27,31)/b15-9+.
What are the key properties of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 443.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 2721716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).