3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C24H23N5O4S — CID 27373384

IUPAC3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-15-4-7-17(8-5-15)26-23(31)16-6-11-21-27-28-24(29(21)13-16)34-14-22(30)25-18-9-10-19(32-2)20(12-18)33-3/h4-13H,14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyCEDDVVUAPSYNBS-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.04
Rot. Bonds8

About 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 27373384) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID27373384
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-15-4-7-17(8-5-15)26-23(31)16-6-11-21-27-28-24(29(21)13-16)34-14-22(30)25-18-9-10-19(32-2)20(12-18)33-3/h4-13H,14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyCEDDVVUAPSYNBS-UHFFFAOYSA-N
XLogP4.04
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 27373384) is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is CEDDVVUAPSYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15-4-7-17(8-5-15)26-23(31)16-6-11-21-27-28-24(29(21)13-16)34-14-22(30)25-18-9-10-19(32-2)20(12-18)33-3/h4-13H,14H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 27373384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).