[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone

C21H28N4OS — CID 3550657

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESCC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C21H28N4OS/c1-16-15-24(12-13-25(16)20(26)18-10-6-3-7-11-18)21-22-19(23-27-21)14-17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3
InChIKeyJTCAMQTUCJOKSI-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.75
Rot. Bonds4

About [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone (PubChem CID 3550657) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
PubChem CID3550657
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
SMILESCC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C21H28N4OS/c1-16-15-24(12-13-25(16)20(26)18-10-6-3-7-11-18)21-22-19(23-27-21)14-17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3
InChIKeyJTCAMQTUCJOKSI-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone with MolForge

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Related Compounds

cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 7327580
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone (CID 3550657) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone is CC1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone?
The InChIKey is JTCAMQTUCJOKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16-15-24(12-13-25(16)20(26)18-10-6-3-7-11-18)21-22-19(23-27-21)14-17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone has a molecular weight of 384.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 3550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).