4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole

C25H26FN5OS2 — CID 16515730

IUPAC4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccccc1-c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H26FN5OS2/c1-32-22-8-4-3-7-21(22)24-27-19(16-33-24)17-34-25-29-28-23(15-30-13-5-2-6-14-30)31(25)20-11-9-18(26)10-12-20/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3
InChIKeyUKFYEXYMPRZBPR-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.82
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole

4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole (PubChem CID 16515730) has the molecular formula C25H26FN5OS2 and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
PubChem CID16515730
Molecular FormulaC25H26FN5OS2
Molecular Weight495.65 g/mol
Exact Mass495.16
IUPAC Name4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccccc1-c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H26FN5OS2/c1-32-22-8-4-3-7-21(22)24-27-19(16-33-24)17-34-25-29-28-23(15-30-13-5-2-6-14-30)31(25)20-11-9-18(26)10-12-20/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3
InChIKeyUKFYEXYMPRZBPR-UHFFFAOYSA-N
XLogP5.82
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55996092
4-[(4-fluorophenyl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112775383
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46458739
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 16515572
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46458738
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
2-(2-methoxyphenyl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51140145
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 24604672
1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole (CID 16515730) is 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole is COc1ccccc1-c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
The InChIKey is UKFYEXYMPRZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS2/c1-32-22-8-4-3-7-21(22)24-27-19(16-33-24)17-34-25-29-28-23(15-30-13-5-2-6-14-30)31(25)20-11-9-18(26)10-12-20/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole?
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole has a molecular weight of 495.65 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 16515730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).