N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

C25H27N3O5S — CID 3715762

IUPACN-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
SMILESCCC(C)N1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S
InChIInChI=1S/C25H27N3O5S/c1-5-15(2)28-24(31)21(23(30)27-25(28)34)13-17-6-11-22(32-4)18(12-17)14-33-20-9-7-19(8-10-20)26-16(3)29/h6-13,15H,5,14H2,1-4H3,(H,26,29)(H,27,30,34)
InChIKeyBMZWLQXGACPUDZ-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.66
Rot. Bonds8

About N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (PubChem CID 3715762) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
PubChem CID3715762
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
SMILESCCC(C)N1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S
InChIInChI=1S/C25H27N3O5S/c1-5-15(2)28-24(31)21(23(30)27-25(28)34)13-17-6-11-22(32-4)18(12-17)14-33-20-9-7-19(8-10-20)26-16(3)29/h6-13,15H,5,14H2,1-4H3,(H,26,29)(H,27,30,34)
InChIKeyBMZWLQXGACPUDZ-UHFFFAOYSA-N
XLogP3.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.66
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-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[[5-[(E)-[1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 40818029
N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 3851651
N-[4-[[5-[(Z)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 1421297
N-[4-[[2-methoxy-5-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
CID 5173291
N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 3556991
N-[4-[[2-methoxy-5-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl]methoxy]phenyl]acetamide
CID 3753385
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91248077
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90905618
N-[4-[[5-(hydroxyiminomethyl)-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 805851
5-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91116564
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (CID 3715762) is N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is CCC(C)N1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S.
What is the InChIKey of N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?
The InChIKey is BMZWLQXGACPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-5-15(2)28-24(31)21(23(30)27-25(28)34)13-17-6-11-22(32-4)18(12-17)14-33-20-9-7-19(8-10-20)26-16(3)29/h6-13,15H,5,14H2,1-4H3,(H,26,29)(H,27,30,34).
What are the key properties of N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?
N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide has a molecular weight of 481.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 3715762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).