1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide

C22H27ClN6O — CID 53203117

IUPAC1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccccc1
InChIInChI=1S/C22H27ClN6O/c1-27(19-6-3-2-4-7-19)13-5-12-24-21(30)17-10-14-28(15-11-17)22-26-25-20-9-8-18(23)16-29(20)22/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,24,30)
InChIKeyVOXOYDIJAZBZNM-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.24
Rot. Bonds7

About 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide

1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide (PubChem CID 53203117) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
PubChem CID53203117
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccccc1
InChIInChI=1S/C22H27ClN6O/c1-27(19-6-3-2-4-7-19)13-5-12-24-21(30)17-10-14-28(15-11-17)22-26-25-20-9-8-18(23)16-29(20)22/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,24,30)
InChIKeyVOXOYDIJAZBZNM-UHFFFAOYSA-N
XLogP3.24
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.24
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 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide (CID 53203117) is 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide is CN(CCCNC(=O)C1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccccc1.
What is the InChIKey of 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?
The InChIKey is VOXOYDIJAZBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-27(19-6-3-2-4-7-19)13-5-12-24-21(30)17-10-14-28(15-11-17)22-26-25-20-9-8-18(23)16-29(20)22/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,24,30).
What are the key properties of 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 53203117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).