2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide

C17H25N5O2 — CID 95331816

IUPAC2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc(C)n(C[C@H]2CCCN(CC(=O)NCc3ccco3)C2)n1
InChIInChI=1S/C17H25N5O2/c1-13-19-14(2)22(20-13)11-15-5-3-7-21(10-15)12-17(23)18-9-16-6-4-8-24-16/h4,6,8,15H,3,5,7,9-12H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyHYMUGZDTKOPCHL-HNNXBMFYSA-N
MW331.42 g/mol
LogP1.52
Rot. Bonds6

About 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 95331816) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID95331816
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc(C)n(C[C@H]2CCCN(CC(=O)NCc3ccco3)C2)n1
InChIInChI=1S/C17H25N5O2/c1-13-19-14(2)22(20-13)11-15-5-3-7-21(10-15)12-17(23)18-9-16-6-4-8-24-16/h4,6,8,15H,3,5,7,9-12H2,1-2H3,(H,18,23)/t15-/m0/s1
InChIKeyHYMUGZDTKOPCHL-HNNXBMFYSA-N
XLogP1.52
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 29231189
ethyl (3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 26496028
N-(2,5-dimethylpyrazol-3-yl)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 95331668
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 115301905
N-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidin-3-yl]cyclopropanecarboxamide
CID 163345083
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 93237874
2-(3-aminopiperidin-1-yl)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 61295561
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 106672810
2-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618280
N-[[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 95200289
ethyl (3R)-1-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8531993
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 95331816) is 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide is Cc1nc(C)n(C[C@H]2CCCN(CC(=O)NCc3ccco3)C2)n1.
What is the InChIKey of 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HYMUGZDTKOPCHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13-19-14(2)22(20-13)11-15-5-3-7-21(10-15)12-17(23)18-9-16-6-4-8-24-16/h4,6,8,15H,3,5,7,9-12H2,1-2H3,(H,18,23)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 331.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 95331816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).