4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde

C16H19N3O3S — CID 110771595

IUPAC4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
SMILESCC1Sc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O
InChIInChI=1S/C16H19N3O3S/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22)
InChIKeyRWOCGGNXWBMNBS-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.96
Rot. Bonds3

About 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110771595) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110771595
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
SMILESCC1Sc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O
InChIInChI=1S/C16H19N3O3S/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22)
InChIKeyRWOCGGNXWBMNBS-UHFFFAOYSA-N
XLogP0.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771593
4-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110770518
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110768084
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911879
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
N-(2-cyanophenyl)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771646
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde (CID 110771595) is 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde is CC1Sc2ccc(CC(=O)N3CCN(C=O)CC3)cc2NC1=O.
What is the InChIKey of 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is RWOCGGNXWBMNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-16(22)17-13-8-12(2-3-14(13)23-11)9-15(21)19-6-4-18(10-20)5-7-19/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,22).
What are the key properties of 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 333.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110771595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).