1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea

C24H28N6O3 — CID 68685811

IUPAC1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C24H28N6O3/c1-2-25-24(32)26-18-10-8-9-17(15-18)22-27-23(29-28-22)20-13-6-7-14-30(20)21(31)16-33-19-11-4-3-5-12-19/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3,(H2,25,26,32)(H,27,28,29)/t20-/m1/s1
InChIKeyWSYCXVYSIAZIHI-HXUWFJFHSA-N
MW448.53 g/mol
LogP3.75
Rot. Bonds7

About 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea

1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 68685811) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID68685811
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C24H28N6O3/c1-2-25-24(32)26-18-10-8-9-17(15-18)22-27-23(29-28-22)20-13-6-7-14-30(20)21(31)16-33-19-11-4-3-5-12-19/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3,(H2,25,26,32)(H,27,28,29)/t20-/m1/s1
InChIKeyWSYCXVYSIAZIHI-HXUWFJFHSA-N
XLogP3.75
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea (CID 68685811) is 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea is CCNC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is WSYCXVYSIAZIHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-2-25-24(32)26-18-10-8-9-17(15-18)22-27-23(29-28-22)20-13-6-7-14-30(20)21(31)16-33-19-11-4-3-5-12-19/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3,(H2,25,26,32)(H,27,28,29)/t20-/m1/s1.
What are the key properties of 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea?
1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 448.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 68685811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).