4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

C14H14BrN3S — CID 104798338

IUPAC4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1cncc(Br)c1)CCS2
InChIInChI=1S/C14H14BrN3S/c15-11-5-10(7-17-8-11)9-18-3-4-19-14-2-1-12(16)6-13(14)18/h1-2,5-8H,3-4,9,16H2
InChIKeyFSGRWKQIDBTRLM-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.54
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 104798338) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID104798338
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(Cc1cncc(Br)c1)CCS2
InChIInChI=1S/C14H14BrN3S/c15-11-5-10(7-17-8-11)9-18-3-4-19-14-2-1-12(16)6-13(14)18/h1-2,5-8H,3-4,9,16H2
InChIKeyFSGRWKQIDBTRLM-UHFFFAOYSA-N
XLogP3.54
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 103038305
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
4-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62197019
7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104797226
4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61495698
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258
4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
CID 102668620
1-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydroquinolin-4-one
CID 113454245
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104792433
2-[(5-bromo-3-pyridinyl)methyl]thiazinane
CID 123820723

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (CID 104798338) is 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is Nc1ccc2c(c1)N(Cc1cncc(Br)c1)CCS2.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is FSGRWKQIDBTRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-11-5-10(7-17-8-11)9-18-3-4-19-14-2-1-12(16)6-13(14)18/h1-2,5-8H,3-4,9,16H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 336.26 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 104798338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).