N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide

C22H24N6O3 — CID 69029082

IUPACN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2n[nH]c([C@H]3CNCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O3/c1-15(29)24-17-7-5-6-16(12-17)21-25-22(27-26-21)19-13-23-10-11-28(19)20(30)14-31-18-8-3-2-4-9-18/h2-9,12,19,23H,10-11,13-14H2,1H3,(H,24,29)(H,25,26,27)/t19-/m1/s1
InChIKeyJTOQTSTULHSZJD-LJQANCHMSA-N
MW420.47 g/mol
LogP1.98
Rot. Bonds6

About N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide

N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 69029082) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID69029082
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2n[nH]c([C@H]3CNCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O3/c1-15(29)24-17-7-5-6-16(12-17)21-25-22(27-26-21)19-13-23-10-11-28(19)20(30)14-31-18-8-3-2-4-9-18/h2-9,12,19,23H,10-11,13-14H2,1H3,(H,24,29)(H,25,26,27)/t19-/m1/s1
InChIKeyJTOQTSTULHSZJD-LJQANCHMSA-N
XLogP1.98
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide (CID 69029082) is N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2n[nH]c([C@H]3CNCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is JTOQTSTULHSZJD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15(29)24-17-7-5-6-16(12-17)21-25-22(27-26-21)19-13-23-10-11-28(19)20(30)14-31-18-8-3-2-4-9-18/h2-9,12,19,23H,10-11,13-14H2,1H3,(H,24,29)(H,25,26,27)/t19-/m1/s1.
What are the key properties of N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 69029082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).