N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C33H33NO4S — CID 5224950

IUPACN-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C33H33NO4S/c1-23(36)34-20-28-7-5-6-10-31(28)25-15-17-27(18-16-25)33-37-29(22-39-30-8-3-2-4-9-30)19-32(38-33)26-13-11-24(21-35)12-14-26/h2-18,29,32-33,35H,19-22H2,1H3,(H,34,36)
InChIKeyFZVRWLAQIUPWGA-UHFFFAOYSA-N
MW539.70 g/mol
LogP6.82
Rot. Bonds9

About N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 5224950) has the molecular formula C33H33NO4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
PubChem CID5224950
Molecular FormulaC33H33NO4S
Molecular Weight539.70 g/mol
Exact Mass539.21
IUPAC NameN-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C33H33NO4S/c1-23(36)34-20-28-7-5-6-10-31(28)25-15-17-27(18-16-25)33-37-29(22-39-30-8-3-2-4-9-30)19-32(38-33)26-13-11-24(21-35)12-14-26/h2-18,29,32-33,35H,19-22H2,1H3,(H,34,36)
InChIKeyFZVRWLAQIUPWGA-UHFFFAOYSA-N
XLogP6.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701663
N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6696829
2-[[(2S,4S,6R)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696059
6-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 3935785
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6699334
2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 5081745
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6699136
N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6695179
N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702331
N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702312
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4108151
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6699354

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 5224950) is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
The InChIKey is FZVRWLAQIUPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4S/c1-23(36)34-20-28-7-5-6-10-31(28)25-15-17-27(18-16-25)33-37-29(22-39-30-8-3-2-4-9-30)19-32(38-33)26-13-11-24(21-35)12-14-26/h2-18,29,32-33,35H,19-22H2,1H3,(H,34,36).
What are the key properties of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 539.70 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 5224950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).