4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C20H26F3N5O4S — CID 58269545

IUPAC4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCS(=O)(=O)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N5O4S/c21-20(22,23)15-11-13(16(29)27-18(24)25)1-2-14(15)12-3-7-28(8-4-12)17(30)19(26)5-9-33(31,32)10-6-19/h1-2,11-12H,3-10,26H2,(H4,24,25,27,29)
InChIKeyDMJJZKKAAWNOKA-UHFFFAOYSA-N
MW489.52 g/mol
LogP0.73
Rot. Bonds3

About 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269545) has the molecular formula C20H26F3N5O4S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269545
Molecular FormulaC20H26F3N5O4S
Molecular Weight489.52 g/mol
Exact Mass489.17
IUPAC Name4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCS(=O)(=O)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N5O4S/c21-20(22,23)15-11-13(16(29)27-18(24)25)1-2-14(15)12-3-7-28(8-4-12)17(30)19(26)5-9-33(31,32)10-6-19/h1-2,11-12H,3-10,26H2,(H4,24,25,27,29)
InChIKeyDMJJZKKAAWNOKA-UHFFFAOYSA-N
XLogP0.73
TPSA161.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide 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 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269545) is 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCS(=O)(=O)CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is DMJJZKKAAWNOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O4S/c21-20(22,23)15-11-13(16(29)27-18(24)25)1-2-14(15)12-3-7-28(8-4-12)17(30)19(26)5-9-33(31,32)10-6-19/h1-2,11-12H,3-10,26H2,(H4,24,25,27,29).
What are the key properties of 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 489.52 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).