7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one

C15H23N3OS — CID 84616290

IUPAC7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
SMILESCC(N)c1ccc2c(c1)SCC(=O)N2CCCN(C)C
InChIInChI=1S/C15H23N3OS/c1-11(16)12-5-6-13-14(9-12)20-10-15(19)18(13)8-4-7-17(2)3/h5-6,9,11H,4,7-8,10,16H2,1-3H3
InChIKeyHWCQGTJERIZUGA-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.10
Rot. Bonds5

About 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one

7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one (PubChem CID 84616290) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
PubChem CID84616290
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
SMILESCC(N)c1ccc2c(c1)SCC(=O)N2CCCN(C)C
InChIInChI=1S/C15H23N3OS/c1-11(16)12-5-6-13-14(9-12)20-10-15(19)18(13)8-4-7-17(2)3/h5-6,9,11H,4,7-8,10,16H2,1-3H3
InChIKeyHWCQGTJERIZUGA-UHFFFAOYSA-N
XLogP2.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?
The IUPAC name of 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one (CID 84616290) is 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one is CC(N)c1ccc2c(c1)SCC(=O)N2CCCN(C)C.
What is the InChIKey of 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?
The InChIKey is HWCQGTJERIZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11(16)12-5-6-13-14(9-12)20-10-15(19)18(13)8-4-7-17(2)3/h5-6,9,11H,4,7-8,10,16H2,1-3H3.
What are the key properties of 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?
7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one has a molecular weight of 293.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 84616290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).