N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide

C24H29FN4O2S — CID 137459131

IUPACN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C24H29FN4O2S/c1-15(2)19-9-17(13-26)10-20(18-6-7-18)21(19)12-24(30)28-32(27,31)23-8-5-16(11-22(23)25)14-29(3)4/h5,8-11,15,18H,6-7,12,14H2,1-4H3,(H2,27,28,30,31)
InChIKeyNYJKXRWHYTYTMD-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.23
Rot. Bonds7

About N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide (PubChem CID 137459131) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide
PubChem CID137459131
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
InChIInChI=1S/C24H29FN4O2S/c1-15(2)19-9-17(13-26)10-20(18-6-7-18)21(19)12-24(30)28-32(27,31)23-8-5-16(11-22(23)25)14-29(3)4/h5,8-11,15,18H,6-7,12,14H2,1-4H3,(H2,27,28,30,31)
InChIKeyNYJKXRWHYTYTMD-UHFFFAOYSA-N
XLogP4.23
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide 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 N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide (CID 137459131) is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide is CC(C)c1cc(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F.
What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is NYJKXRWHYTYTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-15(2)19-9-17(13-26)10-20(18-6-7-18)21(19)12-24(30)28-32(27,31)23-8-5-16(11-22(23)25)14-29(3)4/h5,8-11,15,18H,6-7,12,14H2,1-4H3,(H2,27,28,30,31).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide?
N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 456.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).