1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

C22H26N8O3S2 — CID 70688455

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIInChI=1S/C22H26N8O3S2/c1-14-25-17(13-34-14)7-8-24-21(31)27-20-26-19-6-5-15(12-30(19)28-20)16-9-18(11-23-10-16)35(32,33)29-22(2,3)4/h5-6,9-13,29H,7-8H2,1-4H3,(H2,24,27,28,31)
InChIKeyGUXYVZVGGMEFRP-UHFFFAOYSA-N
MW514.64 g/mol
LogP3.00
Rot. Bonds7

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 70688455) has the molecular formula C22H26N8O3S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID70688455
Molecular FormulaC22H26N8O3S2
Molecular Weight514.64 g/mol
Exact Mass514.16
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIInChI=1S/C22H26N8O3S2/c1-14-25-17(13-34-14)7-8-24-21(31)27-20-26-19-6-5-15(12-30(19)28-20)16-9-18(11-23-10-16)35(32,33)29-22(2,3)4/h5-6,9-13,29H,7-8H2,1-4H3,(H2,24,27,28,31)
InChIKeyGUXYVZVGGMEFRP-UHFFFAOYSA-N
XLogP3.00
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (CID 70688455) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is Cc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1.
What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is GUXYVZVGGMEFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S2/c1-14-25-17(13-34-14)7-8-24-21(31)27-20-26-19-6-5-15(12-30(19)28-20)16-9-18(11-23-10-16)35(32,33)29-22(2,3)4/h5-6,9-13,29H,7-8H2,1-4H3,(H2,24,27,28,31).
What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 514.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 70688455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).