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

C24H29N5O4S — CID 4675512

IUPAC1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C24H29N5O4S/c1-2-25-23(31)26-12-16-3-9-19(10-4-16)22-32-20(14-34-24-27-15-28-29-24)11-21(33-22)18-7-5-17(13-30)6-8-18/h3-10,15,20-22,30H,2,11-14H2,1H3,(H2,25,26,31)(H,27,28,29)
InChIKeyRGGUVGIDYBEXQD-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.45
Rot. Bonds9

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

1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4675512) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
PubChem CID4675512
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C24H29N5O4S/c1-2-25-23(31)26-12-16-3-9-19(10-4-16)22-32-20(14-34-24-27-15-28-29-24)11-21(33-22)18-7-5-17(13-30)6-8-18/h3-10,15,20-22,30H,2,11-14H2,1H3,(H2,25,26,31)(H,27,28,29)
InChIKeyRGGUVGIDYBEXQD-UHFFFAOYSA-N
XLogP3.45
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6699097
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4171826
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6672639
8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676247
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
CID 6672648
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6679508
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 6699089
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
1-[[4-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 4573962
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3959217
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707363
2-[[(4S,6R)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6679641

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4675512) is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?
The InChIKey is RGGUVGIDYBEXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-2-25-23(31)26-12-16-3-9-19(10-4-16)22-32-20(14-34-24-27-15-28-29-24)11-21(33-22)18-7-5-17(13-30)6-8-18/h3-10,15,20-22,30H,2,11-14H2,1H3,(H2,25,26,31)(H,27,28,29).
What are the key properties of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea?
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 483.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4675512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).