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

C37H44N8O5S2 — CID 157165971

IUPAC2-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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(S(C)(=O)=O)cn12.CSc1ccc2nnc([C@H](C)COCc3ccccc3)n2c1
InChIInChI=1S/C20H25N5O4S.C17H19N3OS/c1-20(2,21)19(26)22-16(13-29-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(11-25(17)18)30(3,27)28;1-13(11-21-12-14-6-4-3-5-7-14)17-19-18-16-9-8-15(22-2)10-20(16)17/h4-11,16H,12-13,21H2,1-3H3,(H,22,26);3-10,13H,11-12H2,1-2H3/t16-;13-/m11/s1
InChIKeyAMXLEMPECJYXCR-IRFRCPDASA-N
MW744.94 g/mol
LogP5.02
Rot. Bonds14

About 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

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 (PubChem CID 157165971) has the molecular formula C37H44N8O5S2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157165971
Molecular FormulaC37H44N8O5S2
Molecular Weight744.94 g/mol
Exact Mass744.29
IUPAC Name2-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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(S(C)(=O)=O)cn12.CSc1ccc2nnc([C@H](C)COCc3ccccc3)n2c1
InChIInChI=1S/C20H25N5O4S.C17H19N3OS/c1-20(2,21)19(26)22-16(13-29-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(11-25(17)18)30(3,27)28;1-13(11-21-12-14-6-4-3-5-7-14)17-19-18-16-9-8-15(22-2)10-20(16)17/h4-11,16H,12-13,21H2,1-3H3,(H,22,26);3-10,13H,11-12H2,1-2H3/t16-;13-/m11/s1
InChIKeyAMXLEMPECJYXCR-IRFRCPDASA-N
XLogP5.02
TPSA168.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
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-[8-(quinolin-2-ylmethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58784104
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(S(C)(=O)=O)cn12.CSc1ccc2nnc([C@H](C)COCc3ccccc3)n2c1.
What is the InChIKey of 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?
The InChIKey is AMXLEMPECJYXCR-IRFRCPDASA-N. The full InChI is InChI=1S/C20H25N5O4S.C17H19N3OS/c1-20(2,21)19(26)22-16(13-29-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(11-25(17)18)30(3,27)28;1-13(11-21-12-14-6-4-3-5-7-14)17-19-18-16-9-8-15(22-2)10-20(16)17/h4-11,16H,12-13,21H2,1-3H3,(H,22,26);3-10,13H,11-12H2,1-2H3/t16-;13-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 744.94 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157165971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).