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

C23H30N4O2S — CID 137459027

IUPACN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
SMILESCCc1cc(C#N)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C23H30N4O2S/c1-6-19-11-18(14-24)12-21(16(2)3)22(19)13-23(28)26-30(25,29)20-9-7-17(8-10-20)15-27(4)5/h7-12,16H,6,13,15H2,1-5H3,(H2,25,26,28,29)
InChIKeyXGVAWYQRKNVJTE-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.78
Rot. Bonds7

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

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide (PubChem CID 137459027) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
PubChem CID137459027
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
SMILESCCc1cc(C#N)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C23H30N4O2S/c1-6-19-11-18(14-24)12-21(16(2)3)22(19)13-23(28)26-30(25,29)20-9-7-17(8-10-20)15-27(4)5/h7-12,16H,6,13,15H2,1-5H3,(H2,25,26,28,29)
InChIKeyXGVAWYQRKNVJTE-UHFFFAOYSA-N
XLogP3.78
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459166
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459040
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459322
N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethyl)-2-ethyl-6-propan-2-ylphenyl]acetamide
CID 166008801
2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
CID 142522393
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide
CID 158966088
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea
CID 146515238
2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579533
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea
CID 142522703
2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]acetamide
CID 155571398
1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453039
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane
CID 159652747

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide (CID 137459027) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide is CCc1cc(C#N)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is XGVAWYQRKNVJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-6-19-11-18(14-24)12-21(16(2)3)22(19)13-23(28)26-30(25,29)20-9-7-17(8-10-20)15-27(4)5/h7-12,16H,6,13,15H2,1-5H3,(H2,25,26,28,29).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide?
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 426.59 g/mol, XLogP of 3.78, 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]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).