4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride

C15H25Cl2N5O2S — CID 120594914

IUPAC4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)NC(CCSC)c1nnc2ccccn12.Cl.Cl
InChIInChI=1S/C15H23N5O2S.2ClH/c1-22-11(10-16)9-14(21)17-12(6-8-23-2)15-19-18-13-5-3-4-7-20(13)15;;/h3-5,7,11-12H,6,8-10,16H2,1-2H3,(H,17,21);2*1H
InChIKeyGECMUWIYJVTNJD-UHFFFAOYSA-N
MW410.37 g/mol
LogP1.85
Rot. Bonds9

About 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride

4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride (PubChem CID 120594914) has the molecular formula C15H25Cl2N5O2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
PubChem CID120594914
Molecular FormulaC15H25Cl2N5O2S
Molecular Weight410.37 g/mol
Exact Mass409.11
IUPAC Name4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
SMILESCOC(CN)CC(=O)NC(CCSC)c1nnc2ccccn12.Cl.Cl
InChIInChI=1S/C15H23N5O2S.2ClH/c1-22-11(10-16)9-14(21)17-12(6-8-23-2)15-19-18-13-5-3-4-7-20(13)15;;/h3-5,7,11-12H,6,8-10,16H2,1-2H3,(H,17,21);2*1H
InChIKeyGECMUWIYJVTNJD-UHFFFAOYSA-N
XLogP1.85
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
3-acetamido-3-(4-methoxyphenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 55465975
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
3-(4-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-pyrrol-1-ylpropanamide
CID 121240334
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
2-(2-ethylphenoxy)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55458850
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51268673

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride (CID 120594914) is 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride is COC(CN)CC(=O)NC(CCSC)c1nnc2ccccn12.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride?
The InChIKey is GECMUWIYJVTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S.2ClH/c1-22-11(10-16)9-14(21)17-12(6-8-23-2)15-19-18-13-5-3-4-7-20(13)15;;/h3-5,7,11-12H,6,8-10,16H2,1-2H3,(H,17,21);2*1H.
What are the key properties of 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride?
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride has a molecular weight of 410.37 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride is sourced from PubChem (CID 120594914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).