(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

C16H21N5O — CID 120622970

IUPAC(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2nncn2-c2ccccc2)CCN1
InChIInChI=1S/C16H21N5O/c1-12-9-13(7-8-17-12)16(22)18-10-15-20-19-11-21(15)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyRDCFGOCNBVAHLR-STQMWFEESA-N
MW299.38 g/mol
LogP1.27
Rot. Bonds4

About (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 120622970) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
PubChem CID120622970
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2nncn2-c2ccccc2)CCN1
InChIInChI=1S/C16H21N5O/c1-12-9-13(7-8-17-12)16(22)18-10-15-20-19-11-21(15)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyRDCFGOCNBVAHLR-STQMWFEESA-N
XLogP1.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide (CID 120622970) is (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCc2nncn2-c2ccccc2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is RDCFGOCNBVAHLR-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-9-13(7-8-17-12)16(22)18-10-15-20-19-11-21(15)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 120622970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).