N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide

C24H36FNO2S — CID 123966426

IUPACN-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
SMILESCC(C)CC(C)CN(C(=O)C=Cc1cccc(F)c1)C(CC(C)C)C(=S)C(C)O
InChIInChI=1S/C24H36FNO2S/c1-16(2)12-18(5)15-26(22(13-17(3)4)24(29)19(6)27)23(28)11-10-20-8-7-9-21(25)14-20/h7-11,14,16-19,22,27H,12-13,15H2,1-6H3
InChIKeyVIGYSQNJTFQQAL-UHFFFAOYSA-N
MW421.62 g/mol
LogP5.52
Rot. Bonds11

About N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide

N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide (PubChem CID 123966426) has the molecular formula C24H36FNO2S and a molecular weight of 421.62 g/mol. Its IUPAC name is N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
PubChem CID123966426
Molecular FormulaC24H36FNO2S
Molecular Weight421.62 g/mol
Exact Mass421.25
IUPAC NameN-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
SMILESCC(C)CC(C)CN(C(=O)C=Cc1cccc(F)c1)C(CC(C)C)C(=S)C(C)O
InChIInChI=1S/C24H36FNO2S/c1-16(2)12-18(5)15-26(22(13-17(3)4)24(29)19(6)27)23(28)11-10-20-8-7-9-21(25)14-20/h7-11,14,16-19,22,27H,12-13,15H2,1-6H3
InChIKeyVIGYSQNJTFQQAL-UHFFFAOYSA-N
XLogP5.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The IUPAC name of N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide (CID 123966426) is N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide.
What is the SMILES notation for N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The canonical SMILES for N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide is CC(C)CC(C)CN(C(=O)C=Cc1cccc(F)c1)C(CC(C)C)C(=S)C(C)O.
What is the InChIKey of N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The InChIKey is VIGYSQNJTFQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FNO2S/c1-16(2)12-18(5)15-26(22(13-17(3)4)24(29)19(6)27)23(28)11-10-20-8-7-9-21(25)14-20/h7-11,14,16-19,22,27H,12-13,15H2,1-6H3.
What are the key properties of N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide has a molecular weight of 421.62 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentyl)-3-(3-fluorophenyl)-N-(2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide is sourced from PubChem (CID 123966426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).