N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

C23H33N5O3S — CID 50777363

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCN1CCN(CCNC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCCC4)cc32)CC1
InChIInChI=1S/C23H33N5O3S/c1-25-11-13-26(14-12-25)10-7-24-21(29)16-28-19-15-18(5-6-20(19)32-17-22(28)30)23(31)27-8-3-2-4-9-27/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,29)
InChIKeyCYBOCUOHWJLOQN-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.12
Rot. Bonds6

About N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (PubChem CID 50777363) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
PubChem CID50777363
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
SMILESCN1CCN(CCNC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCCC4)cc32)CC1
InChIInChI=1S/C23H33N5O3S/c1-25-11-13-26(14-12-25)10-7-24-21(29)16-28-19-15-18(5-6-20(19)32-17-22(28)30)23(31)27-8-3-2-4-9-27/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,29)
InChIKeyCYBOCUOHWJLOQN-UHFFFAOYSA-N
XLogP1.12
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777208
N-benzyl-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777140
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-(2,5-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777229
N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 50777147
N-(3,5-dimethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777240
N-(4-ethoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777337
N-(3-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777390

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide (CID 50777363) is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is CN1CCN(CCNC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCCC4)cc32)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is CYBOCUOHWJLOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-25-11-13-26(14-12-25)10-7-24-21(29)16-28-19-15-18(5-6-20(19)32-17-22(28)30)23(31)27-8-3-2-4-9-27/h5-6,15H,2-4,7-14,16-17H2,1H3,(H,24,29).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 50777363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).