N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide

C20H22N2O4S — CID 5309871

IUPACN-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-20(2)12-19(24)22(16-10-6-7-11-17(16)27(20,25)26)14-18(23)21-13-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,21,23)
InChIKeyMDQMUINYIHRRAK-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.29
Rot. Bonds4

About N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide

N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 5309871) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID5309871
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-20(2)12-19(24)22(16-10-6-7-11-17(16)27(20,25)26)14-18(23)21-13-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,21,23)
InChIKeyMDQMUINYIHRRAK-UHFFFAOYSA-N
XLogP2.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-(Dimethylamino)ethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
CID 22107
Thiazesim Hydrochloride
CID 66263
N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-Cyclopentyl-2-{phenyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 651582
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
CID 1292276
N~2~-benzyl-N~2~-(methylsulfonyl)-N~1~-[2-(methylthio)phenyl]glycinamide
CID 2202721
2-[(4-acetamidophenyl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 2445868
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
2-(N-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2459437

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 5309871) is N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is CC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is MDQMUINYIHRRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-20(2)12-19(24)22(16-10-6-7-11-17(16)27(20,25)26)14-18(23)21-13-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,21,23).
What are the key properties of N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 386.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 5309871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).