(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C17H24N4O2 — CID 129378101

IUPAC(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)[C@H](C)n2cncn2)o1
InChIInChI=1S/C17H24N4O2/c1-4-14-5-6-16(23-14)15-9-12(2)7-8-20(15)17(22)13(3)21-11-18-10-19-21/h5-6,10-13,15H,4,7-9H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyRXKBHKQZSLLYCY-YDHLFZDLSA-N
MW316.41 g/mol
LogP2.99
Rot. Bonds4

About (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 129378101) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID129378101
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)[C@H](C)n2cncn2)o1
InChIInChI=1S/C17H24N4O2/c1-4-14-5-6-16(23-14)15-9-12(2)7-8-20(15)17(22)13(3)21-11-18-10-19-21/h5-6,10-13,15H,4,7-9H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyRXKBHKQZSLLYCY-YDHLFZDLSA-N
XLogP2.99
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 71993139
1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059346
2-ethyl-6-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidine-1-carbonyl]pyridazin-3-one
CID 97059361
1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 138038114
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 71926194
1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129470143
2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79364357
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695
(2R)-1-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95767630
N-[1-[2-(5-ethylfuran-2-yl)piperidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015949
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
5-bromo-2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]pyrimidine
CID 133332634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 129378101) is (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)[C@H](C)n2cncn2)o1.
What is the InChIKey of (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is RXKBHKQZSLLYCY-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-14-5-6-16(23-14)15-9-12(2)7-8-20(15)17(22)13(3)21-11-18-10-19-21/h5-6,10-13,15H,4,7-9H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 316.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 129378101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).