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

C24H28N4O4S — CID 6687874

IUPACN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ncn[nH]3)O2)cc1
InChIInChI=1S/C24H28N4O4S/c1-15-21(13-33-24-26-14-27-28-24)31-23(20-9-3-17(4-10-20)11-25-16(2)30)32-22(15)19-7-5-18(12-29)6-8-19/h3-10,14-15,21-23,29H,11-13H2,1-2H3,(H,25,30)(H,26,27,28)/t15-,21+,22?,23+/m1/s1
InChIKeyZNOZAXYOEVTRPW-RWCLNRKDSA-N
MW468.58 g/mol
LogP3.52
Rot. Bonds8

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

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6687874) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
PubChem CID6687874
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ncn[nH]3)O2)cc1
InChIInChI=1S/C24H28N4O4S/c1-15-21(13-33-24-26-14-27-28-24)31-23(20-9-3-17(4-10-20)11-25-16(2)30)32-22(15)19-7-5-18(12-29)6-8-19/h3-10,14-15,21-23,29H,11-13H2,1-2H3,(H,25,30)(H,26,27,28)/t15-,21+,22?,23+/m1/s1
InChIKeyZNOZAXYOEVTRPW-RWCLNRKDSA-N
XLogP3.52
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide with MolForge

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Related Compounds

5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
CID 6687876
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3459498
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6688334
methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3324017
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6680488
[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6680498
4-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4290719
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6682173
2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6687934
[(2S)-1-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6680819
(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6682131
1-(1-adamantyl)-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6687930

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6687874) is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ncn[nH]3)O2)cc1.
What is the InChIKey of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
The InChIKey is ZNOZAXYOEVTRPW-RWCLNRKDSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-15-21(13-33-24-26-14-27-28-24)31-23(20-9-3-17(4-10-20)11-25-16(2)30)32-22(15)19-7-5-18(12-29)6-8-19/h3-10,14-15,21-23,29H,11-13H2,1-2H3,(H,25,30)(H,26,27,28)/t15-,21+,22?,23+/m1/s1.
What are the key properties of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 3.52, 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,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6687874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).