4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one

C24H29N3O2S — CID 75768089

IUPAC4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Sc2ccccc21
InChIInChI=1S/C24H29N3O2S/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3
InChIKeyARMZADULHYLBRT-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.56
Rot. Bonds4

About 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one

4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one (PubChem CID 75768089) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
PubChem CID75768089
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Sc2ccccc21
InChIInChI=1S/C24H29N3O2S/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3
InChIKeyARMZADULHYLBRT-UHFFFAOYSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-(4-ethylpiperazine-1-carbonyl)-2-methyl-1,4-benzothiazin-3-one
CID 75768019
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
N-(2,5-dimethylphenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769304
2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 56686351
4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
CID 10829004
N-(3,5-dichlorophenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769300
4-ethyl-N-(2-ethylphenyl)-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769293
ethyl 1-(2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxylate
CID 75767836
4-ethyl-N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75767999
N-(3,4-dichlorophenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769299
4-ethyl-N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75768064

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one (CID 75768089) is 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)Sc2ccccc21.
What is the InChIKey of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?
The InChIKey is ARMZADULHYLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-4-27-20-7-5-6-8-21(20)30-24(3,23(27)29)22(28)26-15-13-25(14-16-26)17-19-11-9-18(2)10-12-19/h5-12H,4,13-17H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one?
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one has a molecular weight of 423.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 75768089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).