N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C28H33N7O3S — CID 59186350

IUPACN-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC(C)NS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)nn23)c1
InChIInChI=1S/C28H33N7O3S/c1-19(2)33-39(37,38)24-7-4-6-21(18-24)25-8-5-9-26-31-28(32-35(25)26)30-22-12-10-20(11-13-22)27(36)29-23-14-16-34(3)17-15-23/h4-13,18-19,23,33H,14-17H2,1-3H3,(H,29,36)(H,30,32)
InChIKeyTZIQTMPDVKSITC-UHFFFAOYSA-N
MW547.69 g/mol
LogP3.65
Rot. Bonds8

About N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59186350) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59186350
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC(C)NS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)nn23)c1
InChIInChI=1S/C28H33N7O3S/c1-19(2)33-39(37,38)24-7-4-6-21(18-24)25-8-5-9-26-31-28(32-35(25)26)30-22-12-10-20(11-13-22)27(36)29-23-14-16-34(3)17-15-23/h4-13,18-19,23,33H,14-17H2,1-3H3,(H,29,36)(H,30,32)
InChIKeyTZIQTMPDVKSITC-UHFFFAOYSA-N
XLogP3.65
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59186350) is N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC(C)NS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4)nn23)c1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is TZIQTMPDVKSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-19(2)33-39(37,38)24-7-4-6-21(18-24)25-8-5-9-26-31-28(32-35(25)26)30-22-12-10-20(11-13-22)27(36)29-23-14-16-34(3)17-15-23/h4-13,18-19,23,33H,14-17H2,1-3H3,(H,29,36)(H,30,32).
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 547.69 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59186350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).