N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide

C27H26N4O4S — CID 6707363

IUPACN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O4S/c32-15-18-6-8-19(9-7-18)24-14-23(16-36-27-28-17-29-31-27)34-26(35-24)21-10-12-22(13-11-21)30-25(33)20-4-2-1-3-5-20/h1-13,17,23-24,26,32H,14-16H2,(H,30,33)(H,28,29,31)/t23-,24+,26+/m1/s1
InChIKeyLWXQMLYNCBHPMK-USZFVNFHSA-N
MW502.60 g/mol
LogP4.89
Rot. Bonds8

About N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6707363) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6707363
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O4S/c32-15-18-6-8-19(9-7-18)24-14-23(16-36-27-28-17-29-31-27)34-26(35-24)21-10-12-22(13-11-21)30-25(33)20-4-2-1-3-5-20/h1-13,17,23-24,26,32H,14-16H2,(H,30,33)(H,28,29,31)/t23-,24+,26+/m1/s1
InChIKeyLWXQMLYNCBHPMK-USZFVNFHSA-N
XLogP4.89
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 5067967
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676227
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3443882
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6672628
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6672631
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-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6672637
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3959217
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6679508
2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6707866
4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6699071
6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
CID 3250710

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of 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) is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is LWXQMLYNCBHPMK-USZFVNFHSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-15-18-6-8-19(9-7-18)24-14-23(16-36-27-28-17-29-31-27)34-26(35-24)21-10-12-22(13-11-21)30-25(33)20-4-2-1-3-5-20/h1-13,17,23-24,26,32H,14-16H2,(H,30,33)(H,28,29,31)/t23-,24+,26+/m1/s1.
What are the key properties of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide?
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 502.60 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6707363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).