[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone

C22H24N4O2S — CID 26393027

IUPAC[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1
InChIInChI=1S/C22H24N4O2S/c27-21(20-11-6-14-29-20)18-10-5-12-25(15-18)22(28)19-16-26(24-23-19)13-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,16,18H,4-5,9-10,12-13,15H2/t18-/m1/s1
InChIKeyYEEPKHZOTRRZBF-GOSISDBHSA-N
MW408.53 g/mol
LogP3.71
Rot. Bonds7

About [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone

[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 26393027) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID26393027
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1
InChIInChI=1S/C22H24N4O2S/c27-21(20-11-6-14-29-20)18-10-5-12-25(15-18)22(28)19-16-26(24-23-19)13-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,16,18H,4-5,9-10,12-13,15H2/t18-/m1/s1
InChIKeyYEEPKHZOTRRZBF-GOSISDBHSA-N
XLogP3.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 25386522
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42454113
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45216946
[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 74237771

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (CID 26393027) is [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCCc3ccccc3)nn2)C1.
What is the InChIKey of [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is YEEPKHZOTRRZBF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-21(20-11-6-14-29-20)18-10-5-12-25(15-18)22(28)19-16-26(24-23-19)13-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,16,18H,4-5,9-10,12-13,15H2/t18-/m1/s1.
What are the key properties of [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 408.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 26393027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).