4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one

C14H21N3OS — CID 54401086

IUPAC4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one
SMILESCN(C)CC(N(C)C)N1C(=O)CSc2ccccc21
InChIInChI=1S/C14H21N3OS/c1-15(2)9-13(16(3)4)17-11-7-5-6-8-12(11)19-10-14(17)18/h5-8,13H,9-10H2,1-4H3
InChIKeyVNLXFCDXJUCPNM-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.57
Rot. Bonds4

About 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one

4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one (PubChem CID 54401086) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one
PubChem CID54401086
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one
SMILESCN(C)CC(N(C)C)N1C(=O)CSc2ccccc21
InChIInChI=1S/C14H21N3OS/c1-15(2)9-13(16(3)4)17-11-7-5-6-8-12(11)19-10-14(17)18/h5-8,13H,9-10H2,1-4H3
InChIKeyVNLXFCDXJUCPNM-UHFFFAOYSA-N
XLogP1.57
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one (CID 54401086) is 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one is CN(C)CC(N(C)C)N1C(=O)CSc2ccccc21.
What is the InChIKey of 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one?
The InChIKey is VNLXFCDXJUCPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-15(2)9-13(16(3)4)17-11-7-5-6-8-12(11)19-10-14(17)18/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one?
4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one has a molecular weight of 279.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 54401086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).