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

C21H24N2O4S — CID 122176140

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O4S/c1-21(2)14-20(25)23(17-10-6-7-11-18(17)28(21,26)27)15-19(24)22-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,24)
InChIKeyZPZRWERDLAEYOW-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.33
Rot. Bonds5

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

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide (PubChem CID 122176140) 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-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
PubChem CID122176140
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-(2-phenylethyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O4S/c1-21(2)14-20(25)23(17-10-6-7-11-18(17)28(21,26)27)15-19(24)22-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,24)
InChIKeyZPZRWERDLAEYOW-UHFFFAOYSA-N
XLogP2.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.33
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-phenylethyl)acetamide with MolForge

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Related Compounds

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-(pyridin-3-ylmethyl)acetamide
CID 20882774
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
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3675903
2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
CID 3235973
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-phenylethyl)acetamide
CID 2346811
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
CID 46342442
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 133127289

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-phenylethyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide (CID 122176140) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide is CC1(C)CC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is ZPZRWERDLAEYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-21(2)14-20(25)23(17-10-6-7-11-18(17)28(21,26)27)15-19(24)22-13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,24).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.33, 5 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-phenylethyl)acetamide is sourced from PubChem (CID 122176140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).