N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C25H36FN3O2S — CID 137459081

IUPACN-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)N(C)C)cc1
InChIInChI=1S/C25H36FN3O2S/c1-16(2)21-13-19(26)14-22(17(3)4)23(21)15-24(30)28-32(27,31)20-11-9-18(10-12-20)25(5,6)29(7)8/h9-14,16-17H,15H2,1-8H3,(H2,27,28,30,31)
InChIKeyIOEVPEFMBVXVQS-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.34
Rot. Bonds7

About N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459081) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459081
Molecular FormulaC25H36FN3O2S
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC NameN-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)N(C)C)cc1
InChIInChI=1S/C25H36FN3O2S/c1-16(2)21-13-19(26)14-22(17(3)4)23(21)15-24(30)28-32(27,31)20-11-9-18(10-12-20)25(5,6)29(7)8/h9-14,16-17H,15H2,1-8H3,(H2,27,28,30,31)
InChIKeyIOEVPEFMBVXVQS-UHFFFAOYSA-N
XLogP5.34
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459081) is N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)N(C)C)cc1.
What is the InChIKey of N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is IOEVPEFMBVXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-16(2)21-13-19(26)14-22(17(3)4)23(21)15-24(30)28-32(27,31)20-11-9-18(10-12-20)25(5,6)29(7)8/h9-14,16-17H,15H2,1-8H3,(H2,27,28,30,31).
What are the key properties of N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 461.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).