4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

C22H28N2O3S — CID 2812626

IUPAC4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)19-8-6-18(7-9-19)21(25)23-20-10-4-17(5-11-20)16-24-12-14-28(26,27)15-13-24/h4-11H,12-16H2,1-3H3,(H,23,25)
InChIKeyCLCZTVMOYKLEKO-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.47
Rot. Bonds4

About 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (PubChem CID 2812626) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
PubChem CID2812626
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)19-8-6-18(7-9-19)21(25)23-20-10-4-17(5-11-20)16-24-12-14-28(26,27)15-13-24/h4-11H,12-16H2,1-3H3,(H,23,25)
InChIKeyCLCZTVMOYKLEKO-UHFFFAOYSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (CID 2812626) is 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The InChIKey is CLCZTVMOYKLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-22(2,3)19-8-6-18(7-9-19)21(25)23-20-10-4-17(5-11-20)16-24-12-14-28(26,27)15-13-24/h4-11H,12-16H2,1-3H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 2812626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).