[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H22N2O4S — CID 4877405

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H22N2O4S/c1-11-4-2-3-5-13(11)19-16(21)9-24-18(23)12-6-7-15-14(8-12)20-17(22)10-25-15/h6-8,11,13H,2-5,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyGAUJFPYBGBWTTJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.58
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4877405) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4877405
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H22N2O4S/c1-11-4-2-3-5-13(11)19-16(21)9-24-18(23)12-6-7-15-14(8-12)20-17(22)10-25-15/h6-8,11,13H,2-5,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyGAUJFPYBGBWTTJ-UHFFFAOYSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4877405) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is GAUJFPYBGBWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-4-2-3-5-13(11)19-16(21)9-24-18(23)12-6-7-15-14(8-12)20-17(22)10-25-15/h6-8,11,13H,2-5,9-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4877405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).