2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C25H29N5O4 — CID 40780670

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O4/c31-23(29-13-11-28(12-14-29)19-9-5-2-6-10-19)15-21-24(32)25(33)22(34-21)17-30-16-20(26-27-30)18-7-3-1-4-8-18/h1-10,16,21-22,24-25,32-33H,11-15,17H2/t21-,22+,24-,25+/m0/s1
InChIKeyGALQZCHMMALOGW-TVYALGDOSA-N
MW463.54 g/mol
LogP1.17
Rot. Bonds6

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 40780670) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID40780670
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O4/c31-23(29-13-11-28(12-14-29)19-9-5-2-6-10-19)15-21-24(32)25(33)22(34-21)17-30-16-20(26-27-30)18-7-3-1-4-8-18/h1-10,16,21-22,24-25,32-33H,11-15,17H2/t21-,22+,24-,25+/m0/s1
InChIKeyGALQZCHMMALOGW-TVYALGDOSA-N
XLogP1.17
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 163162353
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162809921
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40780658
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
CID 155214476
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
1-(4-fluorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709660
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
1-(3-chlorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709680
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrazolidine-3,5-dione
CID 110703260

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 40780670) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(C[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is GALQZCHMMALOGW-TVYALGDOSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-23(29-13-11-28(12-14-29)19-9-5-2-6-10-19)15-21-24(32)25(33)22(34-21)17-30-16-20(26-27-30)18-7-3-1-4-8-18/h1-10,16,21-22,24-25,32-33H,11-15,17H2/t21-,22+,24-,25+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 463.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 40780670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).