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

C21H22N4O2S — CID 42095787

IUPAC[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4O2S/c26-20(19-9-5-13-28-19)17-8-4-11-24(14-17)21(27)18-15-25(23-22-18)12-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,15,17H,4,8,10-12,14H2/t17-/m1/s1
InChIKeyACBGUZIWCHRMNC-QGZVFWFLSA-N
MW394.50 g/mol
LogP3.32
Rot. Bonds6

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

[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 42095787) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID42095787
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4O2S/c26-20(19-9-5-13-28-19)17-8-4-11-24(14-17)21(27)18-15-25(23-22-18)12-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,15,17H,4,8,10-12,14H2/t17-/m1/s1
InChIKeyACBGUZIWCHRMNC-QGZVFWFLSA-N
XLogP3.32
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 25386522
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
[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
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[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-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (CID 42095787) is [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1.
What is the InChIKey of [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is ACBGUZIWCHRMNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(19-9-5-13-28-19)17-8-4-11-24(14-17)21(27)18-15-25(23-22-18)12-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,15,17H,4,8,10-12,14H2/t17-/m1/s1.
What are the key properties of [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 394.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42095787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).