N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C23H26N4O3S — CID 55709041

IUPACN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)CC3Sc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)23(30)17-8-6-16(7-9-17)15-24-21(28)14-20-22(29)25-18-4-2-3-5-19(18)31-20/h2-9,20H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyGWYWMHGVJAYEHW-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.19
Rot. Bonds5

About N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55709041) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55709041
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)CC3Sc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)23(30)17-8-6-16(7-9-17)15-24-21(28)14-20-22(29)25-18-4-2-3-5-19(18)31-20/h2-9,20H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyGWYWMHGVJAYEHW-UHFFFAOYSA-N
XLogP2.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9304215
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55869301
N-(1-methylpiperidin-4-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 30837864
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9242306
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56523313
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9451688
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55723978

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55709041) is N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is CN1CCN(C(=O)c2ccc(CNC(=O)CC3Sc4ccccc4NC3=O)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is GWYWMHGVJAYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)23(30)17-8-6-16(7-9-17)15-24-21(28)14-20-22(29)25-18-4-2-3-5-19(18)31-20/h2-9,20H,10-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55709041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).