N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide

C16H23N3O2S — CID 167778592

IUPACN-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESCCN(CCC(=O)NC)C(=O)N1CC(C)Sc2ccccc21
InChIInChI=1S/C16H23N3O2S/c1-4-18(10-9-15(20)17-3)16(21)19-11-12(2)22-14-8-6-5-7-13(14)19/h5-8,12H,4,9-11H2,1-3H3,(H,17,20)
InChIKeyMXSZAXQUEXUJCG-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.57
Rot. Bonds4

About N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide

N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide (PubChem CID 167778592) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
PubChem CID167778592
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESCCN(CCC(=O)NC)C(=O)N1CC(C)Sc2ccccc21
InChIInChI=1S/C16H23N3O2S/c1-4-18(10-9-15(20)17-3)16(21)19-11-12(2)22-14-8-6-5-7-13(14)19/h5-8,12H,4,9-11H2,1-3H3,(H,17,20)
InChIKeyMXSZAXQUEXUJCG-UHFFFAOYSA-N
XLogP2.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The IUPAC name of N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide (CID 167778592) is N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide.
What is the SMILES notation for N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The canonical SMILES for N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide is CCN(CCC(=O)NC)C(=O)N1CC(C)Sc2ccccc21.
What is the InChIKey of N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The InChIKey is MXSZAXQUEXUJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-18(10-9-15(20)17-3)16(21)19-11-12(2)22-14-8-6-5-7-13(14)19/h5-8,12H,4,9-11H2,1-3H3,(H,17,20).
What are the key properties of N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-[3-(methylamino)-3-oxopropyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide is sourced from PubChem (CID 167778592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).