7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one

C14H21N3OS — CID 84615606

IUPAC7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)CSc2cc(N)ccc21
InChIInChI=1S/C14H21N3OS/c1-3-16(4-2)7-8-17-12-6-5-11(15)9-13(12)19-10-14(17)18/h5-6,9H,3-4,7-8,10,15H2,1-2H3
InChIKeyKRYISIFJQRNCRS-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.05
Rot. Bonds5

About 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one

7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one (PubChem CID 84615606) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
PubChem CID84615606
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)CSc2cc(N)ccc21
InChIInChI=1S/C14H21N3OS/c1-3-16(4-2)7-8-17-12-6-5-11(15)9-13(12)19-10-14(17)18/h5-6,9H,3-4,7-8,10,15H2,1-2H3
InChIKeyKRYISIFJQRNCRS-UHFFFAOYSA-N
XLogP2.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one (CID 84615606) is 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one is CCN(CC)CCN1C(=O)CSc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one?
The InChIKey is KRYISIFJQRNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-16(4-2)7-8-17-12-6-5-11(15)9-13(12)19-10-14(17)18/h5-6,9H,3-4,7-8,10,15H2,1-2H3.
What are the key properties of 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one?
7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one has a molecular weight of 279.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).