[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H26N2O4S — CID 50904945

IUPAC[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)C1
InChIInChI=1S/C21H26N2O4S/c1-20(2)7-14-8-21(3,11-20)12-23(14)18(25)9-27-19(26)13-4-5-16-15(6-13)22-17(24)10-28-16/h4-6,14H,7-12H2,1-3H3,(H,22,24)/t14-,21+/m1/s1
InChIKeyCLBGWMLNIBHQIP-SZNDQCEHSA-N
MW402.52 g/mol
LogP3.31
Rot. Bonds3

About [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 50904945) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID50904945
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)C1
InChIInChI=1S/C21H26N2O4S/c1-20(2)7-14-8-21(3,11-20)12-23(14)18(25)9-27-19(26)13-4-5-16-15(6-13)22-17(24)10-28-16/h4-6,14H,7-12H2,1-3H3,(H,22,24)/t14-,21+/m1/s1
InChIKeyCLBGWMLNIBHQIP-SZNDQCEHSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
CID 50938293
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292106
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(diethylamino)benzoate
CID 23961013
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 50904945) is [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)C1.
What is the InChIKey of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CLBGWMLNIBHQIP-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-20(2)7-14-8-21(3,11-20)12-23(14)18(25)9-27-19(26)13-4-5-16-15(6-13)22-17(24)10-28-16/h4-6,14H,7-12H2,1-3H3,(H,22,24)/t14-,21+/m1/s1.
What are the key properties of [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 50904945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).