phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate

C21H21N3O4S — CID 51122964

IUPACphenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
SMILESCC1Sc2ccc(C(=O)N3CCN(C(=O)Oc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H21N3O4S/c1-14-19(25)22-17-13-15(7-8-18(17)29-14)20(26)23-9-11-24(12-10-23)21(27)28-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,22,25)
InChIKeyYWGHWQQRKCZMOE-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.08
Rot. Bonds2

About phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate

phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate (PubChem CID 51122964) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
PubChem CID51122964
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namephenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
SMILESCC1Sc2ccc(C(=O)N3CCN(C(=O)Oc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H21N3O4S/c1-14-19(25)22-17-13-15(7-8-18(17)29-14)20(26)23-9-11-24(12-10-23)21(27)28-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,22,25)
InChIKeyYWGHWQQRKCZMOE-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
2-methyl-6-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 16622937
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
2-methyl-3-oxo-N-(3-phenoxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51241507
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
2-methyl-6-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzothiazin-3-one;hydrochloride
CID 120997087
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate (CID 51122964) is phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate is CC1Sc2ccc(C(=O)N3CCN(C(=O)Oc4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate?
The InChIKey is YWGHWQQRKCZMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-19(25)22-17-13-15(7-8-18(17)29-14)20(26)23-9-11-24(12-10-23)21(27)28-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,22,25).
What are the key properties of phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate?
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 51122964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).