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

C26H31N5O2S — CID 5211157

IUPAC[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(c4nc(Cc5ccccc5)ns4)CC3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-33-23-9-7-22(8-10-23)29-15-17-30(18-16-29)25(32)21-11-13-31(14-12-21)26-27-24(28-34-26)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3
InChIKeyDLYQBQOPRGAWCC-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.70
Rot. Bonds6

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

[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5211157) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5211157
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(c4nc(Cc5ccccc5)ns4)CC3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-33-23-9-7-22(8-10-23)29-15-17-30(18-16-29)25(32)21-11-13-31(14-12-21)26-27-24(28-34-26)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3
InChIKeyDLYQBQOPRGAWCC-UHFFFAOYSA-N
XLogP3.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
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]piperidin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3511979
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4302225
(4-benzhydrylpiperazin-1-yl)-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanone
CID 3940527
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969

Frequently Asked Questions

What is the IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 5211157) is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCN(c4nc(Cc5ccccc5)ns4)CC3)CC2)cc1.
What is the InChIKey of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DLYQBQOPRGAWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-33-23-9-7-22(8-10-23)29-15-17-30(18-16-29)25(32)21-11-13-31(14-12-21)26-27-24(28-34-26)19-20-5-3-2-4-6-20/h2-10,21H,11-19H2,1H3.
What are the key properties of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 477.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).