5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide

C20H20N4O2S — CID 55940462

IUPAC5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide
SMILESCSCCC(NC(=O)c1cc2cc(C)ccc2o1)c1nnc2ccccn12
InChIInChI=1S/C20H20N4O2S/c1-13-6-7-16-14(11-13)12-17(26-16)20(25)21-15(8-10-27-2)19-23-22-18-5-3-4-9-24(18)19/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,21,25)
InChIKeyCVEQTXUUUVCPKW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.01
Rot. Bonds6

About 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide

5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide (PubChem CID 55940462) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide
PubChem CID55940462
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide
SMILESCSCCC(NC(=O)c1cc2cc(C)ccc2o1)c1nnc2ccccn12
InChIInChI=1S/C20H20N4O2S/c1-13-6-7-16-14(11-13)12-17(26-16)20(25)21-15(8-10-27-2)19-23-22-18-5-3-4-9-24(18)19/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,21,25)
InChIKeyCVEQTXUUUVCPKW-UHFFFAOYSA-N
XLogP4.01
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
5-(2-chlorophenyl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]furan-2-carboxamide
CID 71828107
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476181
1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
N-[1-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51268666
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 125433752
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide (CID 55940462) is 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide is CSCCC(NC(=O)c1cc2cc(C)ccc2o1)c1nnc2ccccn12.
What is the InChIKey of 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is CVEQTXUUUVCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-6-7-16-14(11-13)12-17(26-16)20(25)21-15(8-10-27-2)19-23-22-18-5-3-4-9-24(18)19/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,21,25).
What are the key properties of 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide?
5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55940462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).