N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H30N2O2S — CID 4156781

IUPACN-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CCCCCCC4)cc32)c1
InChIInChI=1S/C25H30N2O2S/c1-18-8-7-9-19(14-18)16-27-22-15-20(12-13-23(22)30-17-24(27)28)25(29)26-21-10-5-3-2-4-6-11-21/h7-9,12-15,21H,2-6,10-11,16-17H2,1H3,(H,26,29)
InChIKeyMQLGJDAOHNXKLO-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.48
Rot. Bonds4

About N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4156781) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4156781
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CCCCCCC4)cc32)c1
InChIInChI=1S/C25H30N2O2S/c1-18-8-7-9-19(14-18)16-27-22-15-20(12-13-23(22)30-17-24(27)28)25(29)26-21-10-5-3-2-4-6-11-21/h7-9,12-15,21H,2-6,10-11,16-17H2,1H3,(H,26,29)
InChIKeyMQLGJDAOHNXKLO-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4156781) is N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CCCCCCC4)cc32)c1.
What is the InChIKey of N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is MQLGJDAOHNXKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-18-8-7-9-19(14-18)16-27-22-15-20(12-13-23(22)30-17-24(27)28)25(29)26-21-10-5-3-2-4-6-11-21/h7-9,12-15,21H,2-6,10-11,16-17H2,1H3,(H,26,29).
What are the key properties of N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4156781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).