(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18N4O3 — CID 94508687

IUPAC(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1nnc2ccccn12
InChIInChI=1S/C18H18N4O3/c1-11(17-21-20-15-9-5-6-10-22(15)17)19-18(23)16-12(2)24-13-7-3-4-8-14(13)25-16/h3-12,16H,1-2H3,(H,19,23)/t11-,12+,16-/m0/s1
InChIKeyMFHKMSNYEGPJDU-OZVIIMIRSA-N
MW338.37 g/mol
LogP2.13
Rot. Bonds3

About (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94508687) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94508687
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1nnc2ccccn12
InChIInChI=1S/C18H18N4O3/c1-11(17-21-20-15-9-5-6-10-22(15)17)19-18(23)16-12(2)24-13-7-3-4-8-14(13)25-16/h3-12,16H,1-2H3,(H,19,23)/t11-,12+,16-/m0/s1
InChIKeyMFHKMSNYEGPJDU-OZVIIMIRSA-N
XLogP2.13
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119836858
3-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 102777774
2-(methylamino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 55097089
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thiomorpholine-3-carboxamide
CID 82905701
2,2,2-trifluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 62492143
2-amino-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 43703564
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119836866
5-phenyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazolidine-3-carboxamide
CID 133141911
2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoylamino]propanediamide
CID 154774195
4-hydroxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 79200415
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 47013028
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
CID 12000312

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94508687) is (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1nnc2ccccn12.
What is the InChIKey of (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MFHKMSNYEGPJDU-OZVIIMIRSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11(17-21-20-15-9-5-6-10-22(15)17)19-18(23)16-12(2)24-13-7-3-4-8-14(13)25-16/h3-12,16H,1-2H3,(H,19,23)/t11-,12+,16-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94508687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).