4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

C23H25N3O5S — CID 157157653

IUPAC4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESC=S(C)(=O)NCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)NC)cc3)cc2)o1
InChIInChI=1S/C23H25N3O5S/c1-24-23(29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)25-14-21-22(28)20(27)12-19(31-21)13-26-32(2,3)30/h4-12,25,28H,2,13-14H2,1,3H3,(H,24,29)(H,26,30)
InChIKeyALZSERIUVUWBEG-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.33
Rot. Bonds8

About 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (PubChem CID 157157653) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
PubChem CID157157653
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESC=S(C)(=O)NCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)NC)cc3)cc2)o1
InChIInChI=1S/C23H25N3O5S/c1-24-23(29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)25-14-21-22(28)20(27)12-19(31-21)13-26-32(2,3)30/h4-12,25,28H,2,13-14H2,1,3H3,(H,24,29)(H,26,30)
InChIKeyALZSERIUVUWBEG-UHFFFAOYSA-N
XLogP2.33
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (CID 157157653) is 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is C=S(C)(=O)NCc1cc(=O)c(O)c(CNc2ccc(-c3ccc(C(=O)NC)cc3)cc2)o1.
What is the InChIKey of 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The InChIKey is ALZSERIUVUWBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-24-23(29)17-6-4-15(5-7-17)16-8-10-18(11-9-16)25-14-21-22(28)20(27)12-19(31-21)13-26-32(2,3)30/h4-12,25,28H,2,13-14H2,1,3H3,(H,24,29)(H,26,30).
What are the key properties of 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide has a molecular weight of 455.54 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-λ6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 157157653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).