2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide

C21H24N2O4S — CID 20882777

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-8-10-16(11-9-15)13-22-19(24)14-23-17-6-4-5-7-18(17)28(26,27)21(2,3)12-20(23)25/h4-11H,12-14H2,1-3H3,(H,22,24)
InChIKeySSKAUXHMCWPNBE-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.60
Rot. Bonds4

About 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 20882777) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID20882777
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H24N2O4S/c1-15-8-10-16(11-9-15)13-22-19(24)14-23-17-6-4-5-7-18(17)28(26,27)21(2,3)12-20(23)25/h4-11H,12-14H2,1-3H3,(H,22,24)
InChIKeySSKAUXHMCWPNBE-UHFFFAOYSA-N
XLogP2.60
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 20882774
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 122176140
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
CID 20882778
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 46260574
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832214
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3675903
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46342432
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 47095418

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 20882777) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SSKAUXHMCWPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15-8-10-16(11-9-15)13-22-19(24)14-23-17-6-4-5-7-18(17)28(26,27)21(2,3)12-20(23)25/h4-11H,12-14H2,1-3H3,(H,22,24).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 20882777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).