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

C25H36FN3O2S — CID 137459044

IUPACN-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
SMILESCCCc1cc(F)cc(CCC)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)N(C)C)cc1
InChIInChI=1S/C25H36FN3O2S/c1-7-9-18-15-21(26)16-19(10-8-2)23(18)17-24(30)28-32(27,31)22-13-11-20(12-14-22)25(3,4)29(5)6/h11-16H,7-10,17H2,1-6H3,(H2,27,28,30,31)
InChIKeyUJAONERZMKRRJJ-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.00
Rot. Bonds9

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

N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide (PubChem CID 137459044) 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-dipropylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
PubChem CID137459044
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-dipropylphenyl)acetamide
SMILESCCCc1cc(F)cc(CCC)c1CC(=O)N=S(N)(=O)c1ccc(C(C)(C)N(C)C)cc1
InChIInChI=1S/C25H36FN3O2S/c1-7-9-18-15-21(26)16-19(10-8-2)23(18)17-24(30)28-32(27,31)22-13-11-20(12-14-22)25(3,4)29(5)6/h11-16H,7-10,17H2,1-6H3,(H2,27,28,30,31)
InChIKeyUJAONERZMKRRJJ-UHFFFAOYSA-N
XLogP5.00
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 55.00
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-dipropylphenyl)acetamide?
The IUPAC name of N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide (CID 137459044) is N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide.
What is the SMILES notation for N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide?
The canonical SMILES for N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide is CCCc1cc(F)cc(CCC)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-dipropylphenyl)acetamide?
The InChIKey is UJAONERZMKRRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-7-9-18-15-21(26)16-19(10-8-2)23(18)17-24(30)28-32(27,31)22-13-11-20(12-14-22)25(3,4)29(5)6/h11-16H,7-10,17H2,1-6H3,(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-dipropylphenyl)acetamide?
N-[amino-[4-[2-(dimethylamino)propan-2-yl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide has a molecular weight of 461.65 g/mol, XLogP of 5.00, 9 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-dipropylphenyl)acetamide is sourced from PubChem (CID 137459044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).