2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H29N3O5S — CID 1019087

IUPAC2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H29N3O5S/c1-5-28-24(31)19(25(32)29(6-2)26(28)35)14-18-12-13-21(22(15-18)33-7-3)34-16-23(30)27-20-11-9-8-10-17(20)4/h8-15H,5-7,16H2,1-4H3,(H,27,30)
InChIKeyMRVHCQRQUJDMHM-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.79
Rot. Bonds9

About 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 1019087) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID1019087
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H29N3O5S/c1-5-28-24(31)19(25(32)29(6-2)26(28)35)14-18-12-13-21(22(15-18)33-7-3)34-16-23(30)27-20-11-9-8-10-17(20)4/h8-15H,5-7,16H2,1-4H3,(H,27,30)
InChIKeyMRVHCQRQUJDMHM-UHFFFAOYSA-N
XLogP3.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126350736
2-[2-ethoxy-4-[(E)-[1-(2-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19546751
N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 4568403
2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 1330133
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126185325
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126277545
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126278773
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19547871
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326
2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126211955
N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126271779
2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126188392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 1019087) is 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is MRVHCQRQUJDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-5-28-24(31)19(25(32)29(6-2)26(28)35)14-18-12-13-21(22(15-18)33-7-3)34-16-23(30)27-20-11-9-8-10-17(20)4/h8-15H,5-7,16H2,1-4H3,(H,27,30).
What are the key properties of 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 495.60 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).