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

C29H35N7O3S — CID 59186512

IUPAC3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)c2)CC1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)24-11-6-8-20(19-24)25-12-7-13-26-32-28(33-36(25)26)31-23-10-5-9-21(18-23)27(37)30-22-14-16-35(4)17-15-22/h5-13,18-19,22,34H,14-17H2,1-4H3,(H,30,37)(H,31,33)
InChIKeyMTPXPESXSMYMST-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.04
Rot. Bonds7

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

3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 59186512) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID59186512
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)c2)CC1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)24-11-6-8-20(19-24)25-12-7-13-26-32-28(33-36(25)26)31-23-10-5-9-21(18-23)27(37)30-22-14-16-35(4)17-15-22/h5-13,18-19,22,34H,14-17H2,1-4H3,(H,30,37)(H,31,33)
InChIKeyMTPXPESXSMYMST-UHFFFAOYSA-N
XLogP4.04
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 59186512) is 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)c2)CC1.
What is the InChIKey of 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MTPXPESXSMYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)24-11-6-8-20(19-24)25-12-7-13-26-32-28(33-36(25)26)31-23-10-5-9-21(18-23)27(37)30-22-14-16-35(4)17-15-22/h5-13,18-19,22,34H,14-17H2,1-4H3,(H,30,37)(H,31,33).
What are the key properties of 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 561.71 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(tert-butylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 59186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).