1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine

C22H25N5O4S — CID 69029166

IUPAC1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
SMILESO=C(COc1ccccc1)N1CCCCC1c1nc(-c2cccc(CNS(=O)O)c2)n[nH]1
InChIInChI=1S/C22H25N5O4S/c28-20(15-31-18-9-2-1-3-10-18)27-12-5-4-11-19(27)22-24-21(25-26-22)17-8-6-7-16(13-17)14-23-32(29)30/h1-3,6-10,13,19,23H,4-5,11-12,14-15H2,(H,29,30)(H,24,25,26)
InChIKeyRANHBDRIHXEMKP-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine

1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 69029166) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID69029166
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine
SMILESO=C(COc1ccccc1)N1CCCCC1c1nc(-c2cccc(CNS(=O)O)c2)n[nH]1
InChIInChI=1S/C22H25N5O4S/c28-20(15-31-18-9-2-1-3-10-18)27-12-5-4-11-19(27)22-24-21(25-26-22)17-8-6-7-16(13-17)14-23-32(29)30/h1-3,6-10,13,19,23H,4-5,11-12,14-15H2,(H,29,30)(H,24,25,26)
InChIKeyRANHBDRIHXEMKP-UHFFFAOYSA-N
XLogP2.83
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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-(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
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
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
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 69029082
N-[3-[1-methyl-5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 118738112
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine (CID 69029166) is 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine is O=C(COc1ccccc1)N1CCCCC1c1nc(-c2cccc(CNS(=O)O)c2)n[nH]1.
What is the InChIKey of 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is RANHBDRIHXEMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c28-20(15-31-18-9-2-1-3-10-18)27-12-5-4-11-19(27)22-24-21(25-26-22)17-8-6-7-16(13-17)14-23-32(29)30/h1-3,6-10,13,19,23H,4-5,11-12,14-15H2,(H,29,30)(H,24,25,26).
What are the key properties of 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine?
1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 455.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyacetyl)-2-[3-[3-[(sulfinoamino)methyl]phenyl]-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 69029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).