5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H26N3O5PS — CID 170277561

IUPAC5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(CNC2(C)CCCOC2)cc(P)c1N1CC(=O)N(C)S1(=O)=O
InChIInChI=1S/C17H26N3O5PS/c1-17(5-4-6-25-11-17)18-9-12-7-13(24-3)16(14(26)8-12)20-10-15(21)19(2)27(20,22)23/h7-8,18H,4-6,9-11,26H2,1-3H3
InChIKeyUBVGFSGGMMXDDG-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.38
Rot. Bonds5

About 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170277561) has the molecular formula C17H26N3O5PS and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170277561
Molecular FormulaC17H26N3O5PS
Molecular Weight415.45 g/mol
Exact Mass415.13
IUPAC Name5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(CNC2(C)CCCOC2)cc(P)c1N1CC(=O)N(C)S1(=O)=O
InChIInChI=1S/C17H26N3O5PS/c1-17(5-4-6-25-11-17)18-9-12-7-13(24-3)16(14(26)8-12)20-10-15(21)19(2)27(20,22)23/h7-8,18H,4-6,9-11,26H2,1-3H3
InChIKeyUBVGFSGGMMXDDG-UHFFFAOYSA-N
XLogP0.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170277561) is 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1cc(CNC2(C)CCCOC2)cc(P)c1N1CC(=O)N(C)S1(=O)=O.
What is the InChIKey of 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UBVGFSGGMMXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O5PS/c1-17(5-4-6-25-11-17)18-9-12-7-13(24-3)16(14(26)8-12)20-10-15(21)19(2)27(20,22)23/h7-8,18H,4-6,9-11,26H2,1-3H3.
What are the key properties of 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 415.45 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170277561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).