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

C25H28FN5OS — CID 3905976

IUPAC[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(c2nc(Cc3ccccc3)ns2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H28FN5OS/c26-21-8-4-5-9-22(21)29-14-16-30(17-15-29)24(32)20-10-12-31(13-11-20)25-27-23(28-33-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyBOEWMRDGYXJDKJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.83
Rot. Bonds5

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

[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 3905976) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID3905976
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(c2nc(Cc3ccccc3)ns2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H28FN5OS/c26-21-8-4-5-9-22(21)29-14-16-30(17-15-29)24(32)20-10-12-31(13-11-20)25-27-23(28-33-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyBOEWMRDGYXJDKJ-UHFFFAOYSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Jnj-1661010
CID 2809273
N-(2-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15979116
4-(3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl)-N-phenylpiperazine-1-carboxamide
CID 15979251
N-(3-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980694
N-(4-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980695
N,N-diethyl-2-[4-[2-fluoro-4-(3-methyl-1,2,4-thiadiazol-5-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055756
1-({4-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetyl)-4-phenylpiperazine
CID 49664544
N-(2-fluorophenyl)-N-methyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 54582257
2-[Benzyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3459039
2-[Benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 3692830
N-(3-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3890552
[1-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3896179

Frequently Asked Questions

What is the IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 3905976) is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCN(c2nc(Cc3ccccc3)ns2)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is BOEWMRDGYXJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c26-21-8-4-5-9-22(21)29-14-16-30(17-15-29)24(32)20-10-12-31(13-11-20)25-27-23(28-33-25)18-19-6-2-1-3-7-19/h1-9,20H,10-18H2.
What are the key properties of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3905976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).