(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H31N3O2S — CID 51942205

IUPAC(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)10-11-23(13-14(3)4)20(25)16-8-9-18-17(12-16)21-19(24)15(5)26-18/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H,21,24)/t15-/m1/s1
InChIKeyNQGHUPYURRHFQO-OAHLLOKOSA-N
MW377.55 g/mol
LogP3.56
Rot. Bonds8

About (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 51942205) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID51942205
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)10-11-23(13-14(3)4)20(25)16-8-9-18-17(12-16)21-19(24)15(5)26-18/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H,21,24)/t15-/m1/s1
InChIKeyNQGHUPYURRHFQO-OAHLLOKOSA-N
XLogP3.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 51942205) is (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN(CC)CCN(CC(C)C)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2.
What is the InChIKey of (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is NQGHUPYURRHFQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-6-22(7-2)10-11-23(13-14(3)4)20(25)16-8-9-18-17(12-16)21-19(24)15(5)26-18/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 51942205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).