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

C23H30N2O5S — CID 6679795

IUPAC1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(C2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C23H30N2O5S/c1-2-24-23(28)25-19-5-3-4-18(12-19)22-29-20(15-31-11-10-26)13-21(30-22)17-8-6-16(14-27)7-9-17/h3-9,12,20-22,26-27H,2,10-11,13-15H2,1H3,(H2,24,25,28)/t20-,21+,22?/m0/s1
InChIKeyBXYHJMIUCBIFLF-UGGDCYSXSA-N
MW446.57 g/mol
LogP3.59
Rot. Bonds9

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

1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6679795) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6679795
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(C2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C23H30N2O5S/c1-2-24-23(28)25-19-5-3-4-18(12-19)22-29-20(15-31-11-10-26)13-21(30-22)17-8-6-16(14-27)7-9-17/h3-9,12,20-22,26-27H,2,10-11,13-15H2,1H3,(H2,24,25,28)/t20-,21+,22?/m0/s1
InChIKeyBXYHJMIUCBIFLF-UGGDCYSXSA-N
XLogP3.59
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.59
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

2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6698621
N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6672327
1-ethyl-3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5065486
7-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6672332
1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706247
1-ethyl-3-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6679806
N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672334
1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6702042
1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6701057
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 5223725
1-ethyl-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6695778
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3500212

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6679795) is 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc(C2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is BXYHJMIUCBIFLF-UGGDCYSXSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-2-24-23(28)25-19-5-3-4-18(12-19)22-29-20(15-31-11-10-26)13-21(30-22)17-8-6-16(14-27)7-9-17/h3-9,12,20-22,26-27H,2,10-11,13-15H2,1H3,(H2,24,25,28)/t20-,21+,22?/m0/s1.
What are the key properties of 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea?
1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 446.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[(4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6679795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).