(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide

C17H21N5O2 — CID 95151645

IUPAC(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H21N5O2/c1-12-7-8-13(17(18)24)11-21(12)16(23)9-14-10-19-22(20-14)15-5-3-2-4-6-15/h2-6,10,12-13H,7-9,11H2,1H3,(H2,18,24)/t12-,13-/m0/s1
InChIKeyYYWDMGXRYBEAHI-STQMWFEESA-N
MW327.39 g/mol
LogP0.92
Rot. Bonds4

About (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide

(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide (PubChem CID 95151645) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide
PubChem CID95151645
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide
SMILESC[C@H]1CC[C@H](C(N)=O)CN1C(=O)Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H21N5O2/c1-12-7-8-13(17(18)24)11-21(12)16(23)9-14-10-19-22(20-14)15-5-3-2-4-6-15/h2-6,10,12-13H,7-9,11H2,1H3,(H2,18,24)/t12-,13-/m0/s1
InChIKeyYYWDMGXRYBEAHI-STQMWFEESA-N
XLogP0.92
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide (CID 95151645) is (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide is C[C@H]1CC[C@H](C(N)=O)CN1C(=O)Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is YYWDMGXRYBEAHI-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-7-8-13(17(18)24)11-21(12)16(23)9-14-10-19-22(20-14)15-5-3-2-4-6-15/h2-6,10,12-13H,7-9,11H2,1H3,(H2,18,24)/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide?
(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 95151645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).