N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide

C24H26N2O2S — CID 86961723

IUPACN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C24H26N2O2S/c27-24(17-19-6-8-22(9-7-19)26-12-1-2-13-26)25-21-5-3-4-20(16-21)18-29-23-10-14-28-15-11-23/h1-9,12-13,16,23H,10-11,14-15,17-18H2,(H,25,27)
InChIKeyNWQVSLQXMUNMGK-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.07
Rot. Bonds7

About N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 86961723) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID86961723
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C24H26N2O2S/c27-24(17-19-6-8-22(9-7-19)26-12-1-2-13-26)25-21-5-3-4-20(16-21)18-29-23-10-14-28-15-11-23/h1-9,12-13,16,23H,10-11,14-15,17-18H2,(H,25,27)
InChIKeyNWQVSLQXMUNMGK-UHFFFAOYSA-N
XLogP5.07
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961814
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
N-[3-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]phenyl]furan-2-carboxamide
CID 46402705
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961613

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide (CID 86961723) is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide is O=C(Cc1ccc(-n2cccc2)cc1)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is NWQVSLQXMUNMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-24(17-19-6-8-22(9-7-19)26-12-1-2-13-26)25-21-5-3-4-20(16-21)18-29-23-10-14-28-15-11-23/h1-9,12-13,16,23H,10-11,14-15,17-18H2,(H,25,27).
What are the key properties of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide?
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 406.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 86961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).