[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C26H30FN5OS — CID 3511979

IUPAC[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)CC1
InChIInChI=1S/C26H30FN5OS/c1-19-4-2-3-5-23(19)30-14-16-31(17-15-30)25(33)21-10-12-32(13-11-21)26-28-24(29-34-26)18-20-6-8-22(27)9-7-20/h2-9,21H,10-18H2,1H3
InChIKeyAOXONDAIKXZTNI-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.14
Rot. Bonds5

About [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3511979) has the molecular formula C26H30FN5OS and a molecular weight of 479.63 g/mol. Its IUPAC name is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID3511979
Molecular FormulaC26H30FN5OS
Molecular Weight479.63 g/mol
Exact Mass479.22
IUPAC Name[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)CC1
InChIInChI=1S/C26H30FN5OS/c1-19-4-2-3-5-23(19)30-14-16-31(17-15-30)25(33)21-10-12-32(13-11-21)26-28-24(29-34-26)18-20-6-8-22(27)9-7-20/h2-9,21H,10-18H2,1H3
InChIKeyAOXONDAIKXZTNI-UHFFFAOYSA-N
XLogP4.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5211157
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
3-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 42776347
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 3511979) is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)C2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)CC1.
What is the InChIKey of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is AOXONDAIKXZTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c1-19-4-2-3-5-23(19)30-14-16-31(17-15-30)25(33)21-10-12-32(13-11-21)26-28-24(29-34-26)18-20-6-8-22(27)9-7-20/h2-9,21H,10-18H2,1H3.
What are the key properties of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 479.63 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3511979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).