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

C20H22N2O4S — CID 20882778

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22N2O4S/c1-14-8-4-5-9-15(14)21-18(23)13-22-16-10-6-7-11-17(16)27(25,26)20(2,3)12-19(22)24/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyAXAOXOJQMBYFNP-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.92
Rot. Bonds3

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

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide (PubChem CID 20882778) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
PubChem CID20882778
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22N2O4S/c1-14-8-4-5-9-15(14)21-18(23)13-22-16-10-6-7-11-17(16)27(25,26)20(2,3)12-19(22)24/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyAXAOXOJQMBYFNP-UHFFFAOYSA-N
XLogP2.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 46260574
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
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-(pyridin-3-ylmethyl)acetamide
CID 20882774
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
CID 3235973
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(2-methylphenyl)acetamide
CID 2701809
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899
N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833356
2-(5,5-dioxophenothiazin-10-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 20944763
2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 2463493
N-(4-ethoxyphenyl)-4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091095

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide (CID 20882778) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is AXAOXOJQMBYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-8-4-5-9-15(14)21-18(23)13-22-16-10-6-7-11-17(16)27(25,26)20(2,3)12-19(22)24/h4-11H,12-13H2,1-3H3,(H,21,23).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 386.47 g/mol, XLogP of 2.92, 3 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 20882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).