2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

C26H27N5O3S — CID 59388372

IUPAC2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCC1(c2cccc(-c3cccnc3)c2)N=C(N)N(Cc2cccc(N3CCCCS3(=O)=O)c2)C1=O
InChIInChI=1S/C26H27N5O3S/c1-26(22-10-5-8-20(16-22)21-9-6-12-28-17-21)24(32)30(25(27)29-26)18-19-7-4-11-23(15-19)31-13-2-3-14-35(31,33)34/h4-12,15-17H,2-3,13-14,18H2,1H3,(H2,27,29)
InChIKeyJSZJBNIWLUYMFY-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.25
Rot. Bonds5

About 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 59388372) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
PubChem CID59388372
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCC1(c2cccc(-c3cccnc3)c2)N=C(N)N(Cc2cccc(N3CCCCS3(=O)=O)c2)C1=O
InChIInChI=1S/C26H27N5O3S/c1-26(22-10-5-8-20(16-22)21-9-6-12-28-17-21)24(32)30(25(27)29-26)18-19-7-4-11-23(15-19)31-13-2-3-14-35(31,33)34/h4-12,15-17H,2-3,13-14,18H2,1H3,(H2,27,29)
InChIKeyJSZJBNIWLUYMFY-UHFFFAOYSA-N
XLogP3.25
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 59388372) is 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is CC1(c2cccc(-c3cccnc3)c2)N=C(N)N(Cc2cccc(N3CCCCS3(=O)=O)c2)C1=O.
What is the InChIKey of 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The InChIKey is JSZJBNIWLUYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-26(22-10-5-8-20(16-22)21-9-6-12-28-17-21)24(32)30(25(27)29-26)18-19-7-4-11-23(15-19)31-13-2-3-14-35(31,33)34/h4-12,15-17H,2-3,13-14,18H2,1H3,(H2,27,29).
What are the key properties of 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 489.60 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 59388372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).