1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

C25H34N2O5S — CID 3518045

IUPAC1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2OC(CSCCO)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C25H34N2O5S/c1-3-26-25(30)27-14-18-4-10-21(11-5-18)24-31-22(16-33-13-12-28)17(2)23(32-24)20-8-6-19(15-29)7-9-20/h4-11,17,22-24,28-29H,3,12-16H2,1-2H3,(H2,26,27,30)
InChIKeyAOTANOOYUQRLDF-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.51
Rot. Bonds10

About 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 3518045) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
PubChem CID3518045
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2OC(CSCCO)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C25H34N2O5S/c1-3-26-25(30)27-14-18-4-10-21(11-5-18)24-31-22(16-33-13-12-28)17(2)23(32-24)20-8-6-19(15-29)7-9-20/h4-11,17,22-24,28-29H,3,12-16H2,1-2H3,(H2,26,27,30)
InChIKeyAOTANOOYUQRLDF-UHFFFAOYSA-N
XLogP3.51
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680785
N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6681664
1-ethyl-3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5065486
4-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 4284739
1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6684205
4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5071711
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4072748
1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680147
2,2,2-trichloro-N-[[3-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6687476
2-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684710
1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6685123

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 3518045) is 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(CSCCO)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The InChIKey is AOTANOOYUQRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-3-26-25(30)27-14-18-4-10-21(11-5-18)24-31-22(16-33-13-12-28)17(2)23(32-24)20-8-6-19(15-29)7-9-20/h4-11,17,22-24,28-29H,3,12-16H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 474.62 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 3518045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).