N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide

C22H28N6O — CID 83273982

IUPACN-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2nnc3ccccn23)CC1)c1ccccc1
InChIInChI=1S/C22H28N6O/c1-26(19-8-3-2-4-9-19)14-7-13-23-21(29)18-11-16-27(17-12-18)22-25-24-20-10-5-6-15-28(20)22/h2-6,8-10,15,18H,7,11-14,16-17H2,1H3,(H,23,29)
InChIKeyTWUQWMKKGMMMAY-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.59
Rot. Bonds7

About N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide

N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide (PubChem CID 83273982) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
PubChem CID83273982
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2nnc3ccccn23)CC1)c1ccccc1
InChIInChI=1S/C22H28N6O/c1-26(19-8-3-2-4-9-19)14-7-13-23-21(29)18-11-16-27(17-12-18)22-25-24-20-10-5-6-15-28(20)22/h2-6,8-10,15,18H,7,11-14,16-17H2,1H3,(H,23,29)
InChIKeyTWUQWMKKGMMMAY-UHFFFAOYSA-N
XLogP2.59
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide (CID 83273982) is N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide is CN(CCCNC(=O)C1CCN(c2nnc3ccccn23)CC1)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The InChIKey is TWUQWMKKGMMMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-26(19-8-3-2-4-9-19)14-7-13-23-21(29)18-11-16-27(17-12-18)22-25-24-20-10-5-6-15-28(20)22/h2-6,8-10,15,18H,7,11-14,16-17H2,1H3,(H,23,29).
What are the key properties of N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 83273982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).