[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

C22H26N4O2S — CID 42454113

IUPAC[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCC([C@H](O)c2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c27-21(20-9-5-15-29-20)18-10-13-25(14-11-18)22(28)19-16-26(24-23-19)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16,18,21,27H,4,8,10-14H2/t21-/m0/s1
InChIKeyGKPLCQMJOFUZHL-NRFANRHFSA-N
MW410.54 g/mol
LogP3.56
Rot. Bonds7

About [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone

[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (PubChem CID 42454113) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
PubChem CID42454113
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCC([C@H](O)c2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c27-21(20-9-5-15-29-20)18-10-13-25(14-11-18)22(28)19-16-26(24-23-19)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16,18,21,27H,4,8,10-14H2/t21-/m0/s1
InChIKeyGKPLCQMJOFUZHL-NRFANRHFSA-N
XLogP3.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 74240062
3-ethyl-4-[1-(3-phenylpropyl)triazole-4-carbonyl]piperazin-2-one
CID 45241729
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]methanone
CID 95209630
N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
CID 45186039
N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
CID 42151013

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The IUPAC name of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone (CID 42454113) is [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The canonical SMILES for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is O=C(c1cn(CCCc2ccccc2)nn1)N1CCC([C@H](O)c2cccs2)CC1.
What is the InChIKey of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
The InChIKey is GKPLCQMJOFUZHL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-21(20-9-5-15-29-20)18-10-13-25(14-11-18)22(28)19-16-26(24-23-19)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16,18,21,27H,4,8,10-14H2/t21-/m0/s1.
What are the key properties of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone?
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone has a molecular weight of 410.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone is sourced from PubChem (CID 42454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).