5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole

C24H12N12S3 — CID 54304309

IUPAC5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole
SMILESc1cnnc(-c2ccnc(-c3snnc3-c3csc(-c4ncc(-c5ncncn5)nc4-c4cccs4)n3)n2)c1
InChIInChI=1S/C24H12N12S3/c1-3-14(34-30-6-1)13-5-7-26-23(32-13)21-18(35-36-39-21)16-10-38-24(33-16)20-19(17-4-2-8-37-17)31-15(9-27-20)22-28-11-25-12-29-22/h1-12H
InChIKeyCIEDDZNTUSEOOQ-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.61
Rot. Bonds6

About 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole

5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole (PubChem CID 54304309) has the molecular formula C24H12N12S3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole.

Molecular Properties

Compound Name5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole
PubChem CID54304309
Molecular FormulaC24H12N12S3
Molecular Weight564.65 g/mol
Exact Mass564.05
IUPAC Name5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole
SMILESc1cnnc(-c2ccnc(-c3snnc3-c3csc(-c4ncc(-c5ncncn5)nc4-c4cccs4)n3)n2)c1
InChIInChI=1S/C24H12N12S3/c1-3-14(34-30-6-1)13-5-7-26-23(32-13)21-18(35-36-39-21)16-10-38-24(33-16)20-19(17-4-2-8-37-17)31-15(9-27-20)22-28-11-25-12-29-22/h1-12H
InChIKeyCIEDDZNTUSEOOQ-UHFFFAOYSA-N
XLogP4.61
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
CID 70982376
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
N-(4-piperazin-1-yl-3-pyridinyl)-2-(1,3-thiazol-2-yl)imidazo[1,5-b]pyridazin-7-amine
CID 70984132
2-[2-Thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
CID 2823482
2-[5-[[2-(3-Fluoro-2-pyridinyl)pyrazol-3-yl]methyl]-6-propylpyrazin-2-yl]-1,3-thiazole
CID 59646951
6-Fluoro-2-methyl-5-[1-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]ethyl]-[1,3]thiazolo[4,5-b]pyridine
CID 156524207
4-Ethenyl-2-pyridin-3-yl-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-3-yl]-1,3-thiazole
CID 164117361
N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyridazin-3-amine
CID 56758566
2-[[2-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-1,3-thiazole
CID 168264450
3-Pyridin-2-yl-5-(5-thiophen-2-ylthiophen-2-yl)-1,2,4-triazine
CID 15426241
5-(5-Thiophen-2-ylthiophen-2-yl)-3-[6-[5-(5-thiophen-2-ylthiophen-2-yl)-1,2,4-triazin-3-yl]-2-pyridinyl]-1,2,4-triazine
CID 15426249

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole?
The IUPAC name of 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole (CID 54304309) is 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole.
What is the SMILES notation for 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole?
The canonical SMILES for 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole is c1cnnc(-c2ccnc(-c3snnc3-c3csc(-c4ncc(-c5ncncn5)nc4-c4cccs4)n3)n2)c1.
What is the InChIKey of 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole?
The InChIKey is CIEDDZNTUSEOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N12S3/c1-3-14(34-30-6-1)13-5-7-26-23(32-13)21-18(35-36-39-21)16-10-38-24(33-16)20-19(17-4-2-8-37-17)31-15(9-27-20)22-28-11-25-12-29-22/h1-12H.
What are the key properties of 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole?
5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole has a molecular weight of 564.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyridazin-3-ylpyrimidin-2-yl)-4-[2-[3-thiophen-2-yl-5-(1,3,5-triazin-2-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]thiadiazole is sourced from PubChem (CID 54304309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).