(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide

C18H21N5O2 — CID 94636261

IUPAC(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H21N5O2/c1-13-7-8-14(18(19)25)12-22(13)17(24)10-9-15-11-20-23(21-15)16-5-3-2-4-6-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H2,19,25)/b10-9+/t13-,14-/m1/s1
InChIKeyDMBBKXPNDBASQS-NPUYYSGSSA-N
MW339.40 g/mol
LogP1.39
Rot. Bonds4

About (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide

(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 94636261) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID94636261
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H21N5O2/c1-13-7-8-14(18(19)25)12-22(13)17(24)10-9-15-11-20-23(21-15)16-5-3-2-4-6-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H2,19,25)/b10-9+/t13-,14-/m1/s1
InChIKeyDMBBKXPNDBASQS-NPUYYSGSSA-N
XLogP1.39
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819173
(3S,6S)-6-methyl-1-[2-(2-phenyltriazol-4-yl)acetyl]piperidine-3-carboxamide
CID 95151645
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95581613
(3R,6R)-6-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94197977
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100841603
6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 56819172

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide (CID 94636261) is (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1cnn(-c2ccccc2)n1.
What is the InChIKey of (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is DMBBKXPNDBASQS-NPUYYSGSSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-7-8-14(18(19)25)12-22(13)17(24)10-9-15-11-20-23(21-15)16-5-3-2-4-6-16/h2-6,9-11,13-14H,7-8,12H2,1H3,(H2,19,25)/b10-9+/t13-,14-/m1/s1.
What are the key properties of (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
(3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-methyl-1-[(E)-3-(2-phenyltriazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 94636261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).