1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide

C22H25N3O4S — CID 23610285

IUPAC1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H25N3O4S/c1-2-15-7-8-19-18(13-15)17-5-3-4-6-20(17)30(28,29)25(19)14-21(26)24-11-9-16(10-12-24)22(23)27/h3-8,13,16H,2,9-12,14H2,1H3,(H2,23,27)
InChIKeyMPZVCYRTKNZPDG-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide

1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide (PubChem CID 23610285) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide
PubChem CID23610285
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H25N3O4S/c1-2-15-7-8-19-18(13-15)17-5-3-4-6-20(17)30(28,29)25(19)14-21(26)24-11-9-16(10-12-24)22(23)27/h3-8,13,16H,2,9-12,14H2,1H3,(H2,23,27)
InChIKeyMPZVCYRTKNZPDG-UHFFFAOYSA-N
XLogP2.15
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 17200776
1-(azepan-1-yl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)ethanone
CID 17200814
1-[2-(5,5-dioxophenothiazin-10-yl)acetyl]piperidine-4-carboxamide
CID 53299026
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17200972
N-(2,5-dimethoxyphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200733
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17200893
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55340423
2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 110164385
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide (CID 23610285) is 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide is CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is MPZVCYRTKNZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-15-7-8-19-18(13-15)17-5-3-4-6-20(17)30(28,29)25(19)14-21(26)24-11-9-16(10-12-24)22(23)27/h3-8,13,16H,2,9-12,14H2,1H3,(H2,23,27).
What are the key properties of 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide?
1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 23610285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).