2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide

C20H25N5O2S — CID 70800627

IUPAC2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
SMILESCSc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C20H25N5O2S/c1-20(2,21)19(26)22-16(13-27-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(28-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyWKIDLHIHBYKDCQ-MRXNPFEDSA-N
MW399.52 g/mol
LogP2.56
Rot. Bonds8

About 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide

2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide (PubChem CID 70800627) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
PubChem CID70800627
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
SMILESCSc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C20H25N5O2S/c1-20(2,21)19(26)22-16(13-27-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(28-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyWKIDLHIHBYKDCQ-MRXNPFEDSA-N
XLogP2.56
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-methyl-N-[(1S)-1-(6-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;6-methylsulfanyl-3-[(2S)-1-phenylmethoxypropan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 157165971
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58784152
2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride
CID 158084594
2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 158119006
2-amino-N-[(1S)-1-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[5-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58783721
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide (CID 70800627) is 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide is CSc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.
What is the InChIKey of 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide?
The InChIKey is WKIDLHIHBYKDCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-20(2,21)19(26)22-16(13-27-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(28-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide?
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide has a molecular weight of 399.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide is sourced from PubChem (CID 70800627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).