[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H29N5O — CID 42168076

IUPAC[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn([C@@H]2CCCN(C/C=C/c3ccccc3)C2)nn1)N1CCCCC1
InChIInChI=1S/C22H29N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,7,9-11,18,20H,2,5-6,8,12-17H2/b11-7+/t20-/m1/s1
InChIKeyAGGISFLXLXIIQN-WUTDNEBXSA-N
MW379.51 g/mol
LogP3.25
Rot. Bonds5

About [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42168076) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42168076
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn([C@@H]2CCCN(C/C=C/c3ccccc3)C2)nn1)N1CCCCC1
InChIInChI=1S/C22H29N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,7,9-11,18,20H,2,5-6,8,12-17H2/b11-7+/t20-/m1/s1
InChIKeyAGGISFLXLXIIQN-WUTDNEBXSA-N
XLogP3.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[1-[1-(3-phenylprop-2-enyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 74780580
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45216946
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
[1-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 74780672
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
N-cyclopropyl-1-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]triazole-4-carboxamide
CID 26319284
morpholin-4-yl-[1-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45249044

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 42168076) is [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cn([C@@H]2CCCN(C/C=C/c3ccccc3)C2)nn1)N1CCCCC1.
What is the InChIKey of [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is AGGISFLXLXIIQN-WUTDNEBXSA-N. The full InChI is InChI=1S/C22H29N5O/c28-22(26-15-5-2-6-16-26)21-18-27(24-23-21)20-12-8-14-25(17-20)13-7-11-19-9-3-1-4-10-19/h1,3-4,7,9-11,18,20H,2,5-6,8,12-17H2/b11-7+/t20-/m1/s1.
What are the key properties of [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 379.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).