2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone

C25H27N5O3S — CID 68686161

IUPAC2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1)N1CCSC1
InChIInChI=1S/C25H27N5O3S/c31-22(16-33-20-9-2-1-3-10-20)30-12-5-4-11-21(30)24-26-23(27-28-24)18-7-6-8-19(15-18)25(32)29-13-14-34-17-29/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,26,27,28)/t21-/m1/s1
InChIKeyPVVFXCONSMHWNW-OAQYLSRUSA-N
MW477.59 g/mol
LogP3.75
Rot. Bonds6

About 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone

2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 68686161) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone
PubChem CID68686161
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1)N1CCSC1
InChIInChI=1S/C25H27N5O3S/c31-22(16-33-20-9-2-1-3-10-20)30-12-5-4-11-21(30)24-26-23(27-28-24)18-7-6-8-19(15-18)25(32)29-13-14-34-17-29/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,26,27,28)/t21-/m1/s1
InChIKeyPVVFXCONSMHWNW-OAQYLSRUSA-N
XLogP3.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
CID 69029166
N-[[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methyl]acetamide
CID 118738128
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763
N-(2-cyanoethyl)-N-cyclopropyl-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]benzamide
CID 68686453
N-[4-fluoro-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687472
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 69029082

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone (CID 68686161) is 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone is O=C(c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1)N1CCSC1.
What is the InChIKey of 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is PVVFXCONSMHWNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27N5O3S/c31-22(16-33-20-9-2-1-3-10-20)30-12-5-4-11-21(30)24-26-23(27-28-24)18-7-6-8-19(15-18)25(32)29-13-14-34-17-29/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,26,27,28)/t21-/m1/s1.
What are the key properties of 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone?
2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(2R)-2-[3-[3-(1,3-thiazolidine-3-carbonyl)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68686161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).