N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

C29H24N8OS — CID 72533286

IUPACN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCc1csc(C(C)NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)n1
InChIInChI=1S/C29H24N8OS/c1-17-16-39-26(32-17)18(2)33-25(38)20-7-5-19(6-8-20)24-15-31-28-35-34-27(37(28)36-24)29(11-12-29)22-9-10-23-21(14-22)4-3-13-30-23/h3-10,13-16,18H,11-12H2,1-2H3,(H,33,38)
InChIKeyPEJQIJSYJJHFHS-UHFFFAOYSA-N
MW532.63 g/mol
LogP5.07
Rot. Bonds6

About N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (PubChem CID 72533286) has the molecular formula C29H24N8OS and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
PubChem CID72533286
Molecular FormulaC29H24N8OS
Molecular Weight532.63 g/mol
Exact Mass532.18
IUPAC NameN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCc1csc(C(C)NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)n1
InChIInChI=1S/C29H24N8OS/c1-17-16-39-26(32-17)18(2)33-25(38)20-7-5-19(6-8-20)24-15-31-28-35-34-27(37(28)36-24)29(11-12-29)22-9-10-23-21(14-22)4-3-13-30-23/h3-10,13-16,18H,11-12H2,1-2H3,(H,33,38)
InChIKeyPEJQIJSYJJHFHS-UHFFFAOYSA-N
XLogP5.07
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (CID 72533286) is N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is Cc1csc(C(C)NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)n1.
What is the InChIKey of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The InChIKey is PEJQIJSYJJHFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8OS/c1-17-16-39-26(32-17)18(2)33-25(38)20-7-5-19(6-8-20)24-15-31-28-35-34-27(37(28)36-24)29(11-12-29)22-9-10-23-21(14-22)4-3-13-30-23/h3-10,13-16,18H,11-12H2,1-2H3,(H,33,38).
What are the key properties of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide has a molecular weight of 532.63 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 72533286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).