3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one

C25H29N3O4S — CID 91498119

IUPAC3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)cc(O)n1C1CCC1
InChIInChI=1S/C25H29N3O4S/c29-24-18-27(25(30)28(24)23-5-2-6-23)17-19-7-9-21(10-8-19)22-4-1-3-20(15-22)16-26-11-13-33(31,32)14-12-26/h1,3-4,7-10,15,18,23,29H,2,5-6,11-14,16-17H2
InChIKeyRVHDWMUNIRMUSL-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.03
Rot. Bonds6

About 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one

3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one (PubChem CID 91498119) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one.

Molecular Properties

Compound Name3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one
PubChem CID91498119
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)cc(O)n1C1CCC1
InChIInChI=1S/C25H29N3O4S/c29-24-18-27(25(30)28(24)23-5-2-6-23)17-19-7-9-21(10-8-19)22-4-1-3-20(15-22)16-26-11-13-33(31,32)14-12-26/h1,3-4,7-10,15,18,23,29H,2,5-6,11-14,16-17H2
InChIKeyRVHDWMUNIRMUSL-UHFFFAOYSA-N
XLogP3.03
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one?
The IUPAC name of 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one (CID 91498119) is 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one.
What is the SMILES notation for 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one?
The canonical SMILES for 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one is O=c1n(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)cc(O)n1C1CCC1.
What is the InChIKey of 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one?
The InChIKey is RVHDWMUNIRMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c29-24-18-27(25(30)28(24)23-5-2-6-23)17-19-7-9-21(10-8-19)22-4-1-3-20(15-22)16-26-11-13-33(31,32)14-12-26/h1,3-4,7-10,15,18,23,29H,2,5-6,11-14,16-17H2.
What are the key properties of 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one?
3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one has a molecular weight of 467.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-[[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]methyl]-4-hydroxyimidazol-2-one is sourced from PubChem (CID 91498119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).