[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid

C15H19N3O2S — CID 122658574

IUPAC[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
SMILESNc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1
InChIInChI=1S/C15H19N3O2S/c16-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-21-13(18-15)17-14(19)20/h3,5-6,8,11H,1-2,4,7,9,16H2,(H,17,18)(H,19,20)/t11?,15-/m1/s1
InChIKeyKJQAVMCWAGGNGU-JOPIAHFSSA-N
MW305.40 g/mol
LogP3.02
Rot. Bonds1

About [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid

[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid (PubChem CID 122658574) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
PubChem CID122658574
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
SMILESNc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1
InChIInChI=1S/C15H19N3O2S/c16-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-21-13(18-15)17-14(19)20/h3,5-6,8,11H,1-2,4,7,9,16H2,(H,17,18)(H,19,20)/t11?,15-/m1/s1
InChIKeyKJQAVMCWAGGNGU-JOPIAHFSSA-N
XLogP3.02
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The IUPAC name of [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid (CID 122658574) is [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid.
What is the SMILES notation for [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The canonical SMILES for [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid is Nc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1.
What is the InChIKey of [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The InChIKey is KJQAVMCWAGGNGU-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-21-13(18-15)17-14(19)20/h3,5-6,8,11H,1-2,4,7,9,16H2,(H,17,18)(H,19,20)/t11?,15-/m1/s1.
What are the key properties of [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid has a molecular weight of 305.40 g/mol, XLogP of 3.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid is sourced from PubChem (CID 122658574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).