1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

C23H28N6O4S — CID 6706515

IUPAC1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3C)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C23H28N6O4S/c1-3-24-22(31)25-18-10-8-17(9-11-18)21-32-19(14-34-23-26-27-28-29(23)2)12-20(33-21)16-6-4-15(13-30)5-7-16/h4-11,19-21,30H,3,12-14H2,1-2H3,(H2,24,25,31)/t19-,20+,21+/m0/s1
InChIKeySCZVUQFUJVSNPE-PWRODBHTSA-N
MW484.58 g/mol
LogP3.18
Rot. Bonds8

About 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706515) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6706515
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3C)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C23H28N6O4S/c1-3-24-22(31)25-18-10-8-17(9-11-18)21-32-19(14-34-23-26-27-28-29(23)2)12-20(33-21)16-6-4-15(13-30)5-7-16/h4-11,19-21,30H,3,12-14H2,1-2H3,(H2,24,25,31)/t19-,20+,21+/m0/s1
InChIKeySCZVUQFUJVSNPE-PWRODBHTSA-N
XLogP3.18
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706518
1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706519
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676875
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 4198670
2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6694581
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 5223725
1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6702614
1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5046824
7-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6676892
prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6700069
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6673293
N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5079582

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6706515) is 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3C)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is SCZVUQFUJVSNPE-PWRODBHTSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-3-24-22(31)25-18-10-8-17(9-11-18)21-32-19(14-34-23-26-27-28-29(23)2)12-20(33-21)16-6-4-15(13-30)5-7-16/h4-11,19-21,30H,3,12-14H2,1-2H3,(H2,24,25,31)/t19-,20+,21+/m0/s1.
What are the key properties of 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea?
1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 484.58 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).