tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate

C22H27N5O4 — CID 150944515

IUPACtert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
SMILESCc1ccc([C@H](C)NC(=O)Cn2nc3c(NC(=O)OC(C)(C)C)cccn3c2=O)cc1
InChIInChI=1S/C22H27N5O4/c1-14-8-10-16(11-9-14)15(2)23-18(28)13-27-21(30)26-12-6-7-17(19(26)25-27)24-20(29)31-22(3,4)5/h6-12,15H,13H2,1-5H3,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyLITJRACOOWHJNL-HNNXBMFYSA-N
MW425.49 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate

tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate (PubChem CID 150944515) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
PubChem CID150944515
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nametert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate
SMILESCc1ccc([C@H](C)NC(=O)Cn2nc3c(NC(=O)OC(C)(C)C)cccn3c2=O)cc1
InChIInChI=1S/C22H27N5O4/c1-14-8-10-16(11-9-14)15(2)23-18(28)13-27-21(30)26-12-6-7-17(19(26)25-27)24-20(29)31-22(3,4)5/h6-12,15H,13H2,1-5H3,(H,23,28)(H,24,29)/t15-/m0/s1
InChIKeyLITJRACOOWHJNL-HNNXBMFYSA-N
XLogP3.03
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate 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

2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147018093
2-(6-bromo-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147048009
2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147323186
2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147641221
2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 147987797
2-(5-bromo-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 148659040
2-(8-amino-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 149618414
N-[(1S)-1-(4-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 149784975
2-(5,7-dimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 150050373
2-(8-methoxy-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 150924716
2-[8-(methylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 151533016
2-(6-methoxy-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 151570395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate (CID 150944515) is tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate is Cc1ccc([C@H](C)NC(=O)Cn2nc3c(NC(=O)OC(C)(C)C)cccn3c2=O)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
The InChIKey is LITJRACOOWHJNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-8-10-16(11-9-14)15(2)23-18(28)13-27-21(30)26-12-6-7-17(19(26)25-27)24-20(29)31-22(3,4)5/h6-12,15H,13H2,1-5H3,(H,23,28)(H,24,29)/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate?
tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-8-yl]carbamate is sourced from PubChem (CID 150944515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).