(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide

C16H19N5O2 — CID 95763730

IUPAC(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-2-8-21-9-4-3-6-12(21)16(22)17-11-14-18-15(20-19-14)13-7-5-10-23-13/h1,5,7,10,12H,3-4,6,8-9,11H2,(H,17,22)(H,18,19,20)/t12-/m0/s1
InChIKeyQBYQJVDYZVLQIL-LBPRGKRZSA-N
MW313.36 g/mol
LogP1.17
Rot. Bonds5

About (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide

(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide (PubChem CID 95763730) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
PubChem CID95763730
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
SMILESC#CCN1CCCC[C@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H19N5O2/c1-2-8-21-9-4-3-6-12(21)16(22)17-11-14-18-15(20-19-14)13-7-5-10-23-13/h1,5,7,10,12H,3-4,6,8-9,11H2,(H,17,22)(H,18,19,20)/t12-/m0/s1
InChIKeyQBYQJVDYZVLQIL-LBPRGKRZSA-N
XLogP1.17
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide (CID 95763730) is (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide is C#CCN1CCCC[C@H]1C(=O)NCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
The InChIKey is QBYQJVDYZVLQIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-8-21-9-4-3-6-12(21)16(22)17-11-14-18-15(20-19-14)13-7-5-10-23-13/h1,5,7,10,12H,3-4,6,8-9,11H2,(H,17,22)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide?
(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide is sourced from PubChem (CID 95763730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).