1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine

C13H20N2O2S — CID 84640852

IUPAC1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine
SMILESCNCC1CS(=O)(=O)c2cc(C(C)C)ccc2N1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-4-5-12-13(6-10)18(16,17)8-11(15-12)7-14-3/h4-6,9,11,14-15H,7-8H2,1-3H3
InChIKeyOJJPYVQTCMVEQF-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.60
Rot. Bonds3

About 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine

1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine (PubChem CID 84640852) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine
PubChem CID84640852
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine
SMILESCNCC1CS(=O)(=O)c2cc(C(C)C)ccc2N1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-4-5-12-13(6-10)18(16,17)8-11(15-12)7-14-3/h4-6,9,11,14-15H,7-8H2,1-3H3
InChIKeyOJJPYVQTCMVEQF-UHFFFAOYSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine (CID 84640852) is 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine is CNCC1CS(=O)(=O)c2cc(C(C)C)ccc2N1.
What is the InChIKey of 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine?
The InChIKey is OJJPYVQTCMVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)10-4-5-12-13(6-10)18(16,17)8-11(15-12)7-14-3/h4-6,9,11,14-15H,7-8H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine?
1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine has a molecular weight of 268.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine is sourced from PubChem (CID 84640852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).