8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde

C22H26FN3OS — CID 143834764

IUPAC8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
SMILESCNc1ccc(F)c(C23CCCCC2CSC(N)=N3)c1.O=Cc1ccccc1
InChIInChI=1S/C15H20FN3S.C7H6O/c1-18-11-5-6-13(16)12(8-11)15-7-3-2-4-10(15)9-20-14(17)19-15;8-6-7-4-2-1-3-5-7/h5-6,8,10,18H,2-4,7,9H2,1H3,(H2,17,19);1-6H
InChIKeyLHFSUBWFMGKAME-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.81
Rot. Bonds3

About 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde

8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde (PubChem CID 143834764) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde.

Molecular Properties

Compound Name8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
PubChem CID143834764
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
SMILESCNc1ccc(F)c(C23CCCCC2CSC(N)=N3)c1.O=Cc1ccccc1
InChIInChI=1S/C15H20FN3S.C7H6O/c1-18-11-5-6-13(16)12(8-11)15-7-3-2-4-10(15)9-20-14(17)19-15;8-6-7-4-2-1-3-5-7/h5-6,8,10,18H,2-4,7,9H2,1H3,(H2,17,19);1-6H
InChIKeyLHFSUBWFMGKAME-UHFFFAOYSA-N
XLogP4.81
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526
N-[3-(2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl)-4-fluorophenyl]-6-chloropyridazine-3-carboxamide
CID 76576827
(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 59621352
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
CID 70258875
N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
5-(fluoromethyl)-8a-[2-fluoro-5-(methylamino)phenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 143834654
(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 118281857
(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 50903050
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397

Frequently Asked Questions

What is the IUPAC name of 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde?
The IUPAC name of 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde (CID 143834764) is 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde.
What is the SMILES notation for 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde?
The canonical SMILES for 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde is CNc1ccc(F)c(C23CCCCC2CSC(N)=N3)c1.O=Cc1ccccc1.
What is the InChIKey of 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde?
The InChIKey is LHFSUBWFMGKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3S.C7H6O/c1-18-11-5-6-13(16)12(8-11)15-7-3-2-4-10(15)9-20-14(17)19-15;8-6-7-4-2-1-3-5-7/h5-6,8,10,18H,2-4,7,9H2,1H3,(H2,17,19);1-6H.
What are the key properties of 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde?
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde has a molecular weight of 399.54 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde is sourced from PubChem (CID 143834764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).