4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide

C24H23N5O2S — CID 53159900

IUPAC4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc(-c2nnc3ccc(NC(=O)C4CCC4)cn23)cc1)c1cccs1
InChIInChI=1S/C24H23N5O2S/c1-15(20-6-3-13-32-20)25-23(30)18-9-7-16(8-10-18)22-28-27-21-12-11-19(14-29(21)22)26-24(31)17-4-2-5-17/h3,6-15,17H,2,4-5H2,1H3,(H,25,30)(H,26,31)
InChIKeyNTPMKXWXLOOYDL-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.69
Rot. Bonds6

About 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide

4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide (PubChem CID 53159900) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide
PubChem CID53159900
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide
SMILESCC(NC(=O)c1ccc(-c2nnc3ccc(NC(=O)C4CCC4)cn23)cc1)c1cccs1
InChIInChI=1S/C24H23N5O2S/c1-15(20-6-3-13-32-20)25-23(30)18-9-7-16(8-10-18)22-28-27-21-12-11-19(14-29(21)22)26-24(31)17-4-2-5-17/h3,6-15,17H,2,4-5H2,1H3,(H,25,30)(H,26,31)
InChIKeyNTPMKXWXLOOYDL-UHFFFAOYSA-N
XLogP4.69
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide (CID 53159900) is 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide is CC(NC(=O)c1ccc(-c2nnc3ccc(NC(=O)C4CCC4)cn23)cc1)c1cccs1.
What is the InChIKey of 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide?
The InChIKey is NTPMKXWXLOOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-15(20-6-3-13-32-20)25-23(30)18-9-7-16(8-10-18)22-28-27-21-12-11-19(14-29(21)22)26-24(31)17-4-2-5-17/h3,6-15,17H,2,4-5H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide?
4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide has a molecular weight of 445.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclobutanecarbonylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-(1-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 53159900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).