3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

C26H33N5O2 — CID 110264069

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCCOc1ccccc1Cc1ccc(C2CCCN(C(=O)CCn3nc(C)nc3C)C2)nc1
InChIInChI=1S/C26H33N5O2/c1-4-33-25-10-6-5-8-22(25)16-21-11-12-24(27-17-21)23-9-7-14-30(18-23)26(32)13-15-31-20(3)28-19(2)29-31/h5-6,8,10-12,17,23H,4,7,9,13-16,18H2,1-3H3
InChIKeyKPWZGDHCUQYAPN-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.08
Rot. Bonds8

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 110264069) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID110264069
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCCOc1ccccc1Cc1ccc(C2CCCN(C(=O)CCn3nc(C)nc3C)C2)nc1
InChIInChI=1S/C26H33N5O2/c1-4-33-25-10-6-5-8-22(25)16-21-11-12-24(27-17-21)23-9-7-14-30(18-23)26(32)13-15-31-20(3)28-19(2)29-31/h5-6,8,10-12,17,23H,4,7,9,13-16,18H2,1-3H3
InChIKeyKPWZGDHCUQYAPN-UHFFFAOYSA-N
XLogP4.08
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92616532
2-(3,5-dimethylpyrazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110264051
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 129458828
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 92616543
1-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 110252715
1-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92616535
3-(2-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490352
1-[3-[5-[(2,6-difluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-phenoxyethanone
CID 110093304
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92616534
3-(tetrazol-1-yl)-1-[(3R)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92616533
3-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92616486

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 110264069) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is CCOc1ccccc1Cc1ccc(C2CCCN(C(=O)CCn3nc(C)nc3C)C2)nc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is KPWZGDHCUQYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-33-25-10-6-5-8-22(25)16-21-11-12-24(27-17-21)23-9-7-14-30(18-23)26(32)13-15-31-20(3)28-19(2)29-31/h5-6,8,10-12,17,23H,4,7,9,13-16,18H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110264069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).