5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

C23H32F3N5O2S — CID 123157522

IUPAC5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CCS(=O)(=O)CC3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N5O2S/c1-3-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)31-4-6-34(32,33)7-5-31/h8,12-13,15-17,21,27H,3-7,9-11H2,1-2H3,(H2,28,29)/b27-19-,30-20-
InChIKeyLAILZSPPXAIIKZ-HCVMMTDZSA-N
MW499.60 g/mol
LogP3.44
Rot. Bonds7

About 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123157522) has the molecular formula C23H32F3N5O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123157522
Molecular FormulaC23H32F3N5O2S
Molecular Weight499.60 g/mol
Exact Mass499.22
IUPAC Name5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CCS(=O)(=O)CC3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N5O2S/c1-3-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)31-4-6-34(32,33)7-5-31/h8,12-13,15-17,21,27H,3-7,9-11H2,1-2H3,(H2,28,29)/b27-19-,30-20-
InChIKeyLAILZSPPXAIIKZ-HCVMMTDZSA-N
XLogP3.44
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine 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 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (CID 123157522) is 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is [H]/N=C(/C/C(=N/C(C)CC)C1C2CC(N3CCS(=O)(=O)CC3)CC21)c1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LAILZSPPXAIIKZ-HCVMMTDZSA-N. The full InChI is InChI=1S/C23H32F3N5O2S/c1-3-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)31-4-6-34(32,33)7-5-31/h8,12-13,15-17,21,27H,3-7,9-11H2,1-2H3,(H2,28,29)/b27-19-,30-20-.
What are the key properties of 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123157522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).