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

C29H26N8S — CID 25187018

IUPAC5-phenyl-6-[4-[[4-(3-pyridin-4-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(-c6ccncc6)n[nH]5)CC4)cc3)nc3scnn23)cc1
InChIInChI=1S/C29H26N8S/c1-2-4-22(5-3-1)26-25(32-29-37(26)31-19-38-29)21-8-6-20(7-9-21)18-36-16-12-24(13-17-36)28-33-27(34-35-28)23-10-14-30-15-11-23/h1-11,14-15,19,24H,12-13,16-18H2,(H,33,34,35)
InChIKeyZEVXSKDJRSYZJR-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.68
Rot. Bonds6

About 5-phenyl-6-[4-[[4-(3-pyridin-4-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-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 25187018) has the molecular formula C29H26N8S and a molecular weight of 518.65 g/mol. Its IUPAC name is 5-phenyl-6-[4-[[4-(3-pyridin-4-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-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID25187018
Molecular FormulaC29H26N8S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name5-phenyl-6-[4-[[4-(3-pyridin-4-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(-c6ccncc6)n[nH]5)CC4)cc3)nc3scnn23)cc1
InChIInChI=1S/C29H26N8S/c1-2-4-22(5-3-1)26-25(32-29-37(26)31-19-38-29)21-8-6-20(7-9-21)18-36-16-12-24(13-17-36)28-33-27(34-35-28)23-10-14-30-15-11-23/h1-11,14-15,19,24H,12-13,16-18H2,(H,33,34,35)
InChIKeyZEVXSKDJRSYZJR-UHFFFAOYSA-N
XLogP5.68
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-phenyl-6-[4-[[4-(3-pyridin-4-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-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
1-benzyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
CID 141321764
6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 67027927
4-[5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 16669618
3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 110244523
4-methyl-11-phenyl-12-[4-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 58034370
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine
CID 25175139
6-bromo-3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine
CID 25187588
2-[6-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-1,3-oxazole
CID 25185080
2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine
CID 25188957
3-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-phenylpyridine
CID 130454475
3,5-dimethyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 53192308

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-[4-[[4-(3-pyridin-4-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-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 25187018) is 5-phenyl-6-[4-[[4-(3-pyridin-4-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-pyridin-4-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-pyridin-4-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(-c6ccncc6)n[nH]5)CC4)cc3)nc3scnn23)cc1.
What is the InChIKey of 5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZEVXSKDJRSYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8S/c1-2-4-22(5-3-1)26-25(32-29-37(26)31-19-38-29)21-8-6-20(7-9-21)18-36-16-12-24(13-17-36)28-33-27(34-35-28)23-10-14-30-15-11-23/h1-11,14-15,19,24H,12-13,16-18H2,(H,33,34,35).
What are the key properties of 5-phenyl-6-[4-[[4-(3-pyridin-4-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-pyridin-4-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 518.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-[4-[[4-(3-pyridin-4-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 25187018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).