[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

C23H27N3O3S — CID 6699741

IUPAC[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CN)cc2)O1
InChIInChI=1S/C23H27N3O3S/c1-26-11-10-25-23(26)30-15-20-12-21(18-6-4-17(14-27)5-7-18)29-22(28-20)19-8-2-16(13-24)3-9-19/h2-11,20-22,27H,12-15,24H2,1H3/t20-,21+,22+/m1/s1
InChIKeyIZNRUAQGDJINDD-FSSWDIPSSA-N
MW425.55 g/mol
LogP3.71
Rot. Bonds7

About [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6699741) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6699741
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CN)cc2)O1
InChIInChI=1S/C23H27N3O3S/c1-26-11-10-25-23(26)30-15-20-12-21(18-6-4-17(14-27)5-7-18)29-22(28-20)19-8-2-16(13-24)3-9-19/h2-11,20-22,27H,12-15,24H2,1H3/t20-,21+,22+/m1/s1
InChIKeyIZNRUAQGDJINDD-FSSWDIPSSA-N
XLogP3.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4173949
2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6699754
2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 5074803
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706457
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4108151
prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6699720
2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3292674
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6694295
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 4160810
2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6694324
N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 3569784
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6673046

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6699741) is [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is Cn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CN)cc2)O1.
What is the InChIKey of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is IZNRUAQGDJINDD-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-26-11-10-25-23(26)30-15-20-12-21(18-6-4-17(14-27)5-7-18)29-22(28-20)19-8-2-16(13-24)3-9-19/h2-11,20-22,27H,12-15,24H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 425.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6699741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).