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

C27H29NO5S — CID 5216279

IUPACN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCOc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(C)=O)cc2)O1
InChIInChI=1S/C27H29NO5S/c1-18(30)28-22-13-11-21(12-14-22)27-32-23(17-34-26-6-4-3-5-24(26)31-2)15-25(33-27)20-9-7-19(16-29)8-10-20/h3-14,23,25,27,29H,15-17H2,1-2H3,(H,28,30)
InChIKeyPTEJWQTWUBQDGW-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.48
Rot. Bonds8

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 5216279) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
PubChem CID5216279
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCOc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(C)=O)cc2)O1
InChIInChI=1S/C27H29NO5S/c1-18(30)28-22-13-11-21(12-14-22)27-32-23(17-34-26-6-4-3-5-24(26)31-2)15-25(33-27)20-9-7-19(16-29)8-10-20/h3-14,23,25,27,29H,15-17H2,1-2H3,(H,28,30)
InChIKeyPTEJWQTWUBQDGW-UHFFFAOYSA-N
XLogP5.48
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6673925
ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6706705
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6706696
2-[[(2S,4S,6R)-2-(4-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6706783
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4157903
N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6677530
1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5061910
1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6701057
N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6677541
8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6677543
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6673914
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 3874610

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 5216279) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(C)=O)cc2)O1.
What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The InChIKey is PTEJWQTWUBQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-18(30)28-22-13-11-21(12-14-22)27-32-23(17-34-26-6-4-3-5-24(26)31-2)15-25(33-27)20-9-7-19(16-29)8-10-20/h3-14,23,25,27,29H,15-17H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 5216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).