4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

C16H17FN2OS — CID 104792433

IUPAC4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCOc1cccc(CN2CCSc3ccc(N)cc32)c1F
InChIInChI=1S/C16H17FN2OS/c1-20-14-4-2-3-11(16(14)17)10-19-7-8-21-15-6-5-12(18)9-13(15)19/h2-6,9H,7-8,10,18H2,1H3
InChIKeyUJLQFPWFNIELEB-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.53
Rot. Bonds3

About 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine

4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 104792433) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID104792433
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCOc1cccc(CN2CCSc3ccc(N)cc32)c1F
InChIInChI=1S/C16H17FN2OS/c1-20-14-4-2-3-11(16(14)17)10-19-7-8-21-15-6-5-12(18)9-13(15)19/h2-6,9H,7-8,10,18H2,1H3
InChIKeyUJLQFPWFNIELEB-UHFFFAOYSA-N
XLogP3.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.53
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-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62197019
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540
4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61495698
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
1-[(2-fluoro-3-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337659
1-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 102856206
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylazetidin-3-amine
CID 104794950
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine (CID 104792433) is 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is COc1cccc(CN2CCSc3ccc(N)cc32)c1F.
What is the InChIKey of 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is UJLQFPWFNIELEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-20-14-4-2-3-11(16(14)17)10-19-7-8-21-15-6-5-12(18)9-13(15)19/h2-6,9H,7-8,10,18H2,1H3.
What are the key properties of 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine?
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 304.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 104792433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).