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

C19H21N3O4S — CID 20882774

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCc2cccnc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H21N3O4S/c1-19(2)10-18(24)22(15-7-3-4-8-16(15)27(19,25)26)13-17(23)21-12-14-6-5-9-20-11-14/h3-9,11H,10,12-13H2,1-2H3,(H,21,23)
InChIKeyHBIQSLIHRILJAO-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.69
Rot. Bonds4

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

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 20882774) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID20882774
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NCc2cccnc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H21N3O4S/c1-19(2)10-18(24)22(15-7-3-4-8-16(15)27(19,25)26)13-17(23)21-12-14-6-5-9-20-11-14/h3-9,11H,10,12-13H2,1-2H3,(H,21,23)
InChIKeyHBIQSLIHRILJAO-UHFFFAOYSA-N
XLogP1.69
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 31334048
N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056658
2-[6-(2-methylpropyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 20974403
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46357211
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 39890263
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 70734680
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 20882774) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide is CC1(C)CC(=O)N(CC(=O)NCc2cccnc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HBIQSLIHRILJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-19(2)10-18(24)22(15-7-3-4-8-16(15)27(19,25)26)13-17(23)21-12-14-6-5-9-20-11-14/h3-9,11H,10,12-13H2,1-2H3,(H,21,23).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 387.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 20882774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).