5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole

C28H25N9S — CID 25188141

IUPAC5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESc1ccc(-c2c(-c3ccc(CN4CCC(c5nc(-c6ncccn6)n[nH]5)CC4)cc3)nc3scnn23)cc1
InChIInChI=1S/C28H25N9S/c1-2-5-21(6-3-1)24-23(32-28-37(24)31-18-38-28)20-9-7-19(8-10-20)17-36-15-11-22(12-16-36)25-33-27(35-34-25)26-29-13-4-14-30-26/h1-10,13-14,18,22H,11-12,15-17H2,(H,33,34,35)
InChIKeyYLYIRVVCDNVCHK-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.08
Rot. Bonds6

About 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole

5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 25188141) has the molecular formula C28H25N9S and a molecular weight of 519.64 g/mol. Its IUPAC name is 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID25188141
Molecular FormulaC28H25N9S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESc1ccc(-c2c(-c3ccc(CN4CCC(c5nc(-c6ncccn6)n[nH]5)CC4)cc3)nc3scnn23)cc1
InChIInChI=1S/C28H25N9S/c1-2-5-21(6-3-1)24-23(32-28-37(24)31-18-38-28)20-9-7-19(8-10-20)17-36-15-11-22(12-16-36)25-33-27(35-34-25)26-29-13-4-14-30-26/h1-10,13-14,18,22H,11-12,15-17H2,(H,33,34,35)
InChIKeyYLYIRVVCDNVCHK-UHFFFAOYSA-N
XLogP5.08
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Related Compounds

5-(2-imidazol-1-ylethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 155532342
3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665709
6-Phenyl-7-(4-{[3-(5-pyridin-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]methyl}phenyl)imidazo[1,2-a]pyrimidine
CID 46868851
2-Methyl-6-phenyl-5-(4-{[3-(5-pyridin-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]methyl}phenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 46868852
2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46868993
(+/-)-2-methyl-6-phenyl-5-{4-[3-(5-pyridin-2-yl-1H-[1,2,4]triazol-3-yl)-pyrrolidin-1-ylmethyl]-phenyl}-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68750327
2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68751733
6-(2,4-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68751783
2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68752651
3-methyl-7-(4-{3-[5-(6-methylpyridine-2-yl)-1H-[1,2,4]triazole-3-yl]-azetidine-1-ylmethyl}-phenyl)-6-phenyl-imidazo[1,2-a]pyrimidine
CID 68752785
2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68752816
2-methylsulfanyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68754075

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 25188141) is 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole is c1ccc(-c2c(-c3ccc(CN4CCC(c5nc(-c6ncccn6)n[nH]5)CC4)cc3)nc3scnn23)cc1.
What is the InChIKey of 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is YLYIRVVCDNVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9S/c1-2-5-21(6-3-1)24-23(32-28-37(24)31-18-38-28)20-9-7-19(8-10-20)17-36-15-11-22(12-16-36)25-33-27(35-34-25)26-29-13-4-14-30-26/h1-10,13-14,18,22H,11-12,15-17H2,(H,33,34,35).
What are the key properties of 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 519.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 25188141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).