4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one

C20H32N2OS2 — CID 154504160

IUPAC4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
SMILESCSSC(C)(C)CCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H32N2OS2/c1-20(2,25-24-3)12-11-19(23)22-16-14-21(15-17-22)13-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyKGZGHPSCNCWUOQ-UHFFFAOYSA-N
MW380.62 g/mol
LogP4.33
Rot. Bonds9

About 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one

4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one (PubChem CID 154504160) has the molecular formula C20H32N2OS2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
PubChem CID154504160
Molecular FormulaC20H32N2OS2
Molecular Weight380.62 g/mol
Exact Mass380.20
IUPAC Name4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
SMILESCSSC(C)(C)CCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C20H32N2OS2/c1-20(2,25-24-3)12-11-19(23)22-16-14-21(15-17-22)13-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3
InChIKeyKGZGHPSCNCWUOQ-UHFFFAOYSA-N
XLogP4.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-4-methyl-4-(methyldisulfanyl)pentan-1-one;tert-butyl 4-[3-[2,6-bis(hydroxymethyl)-4-pyridinyl]propyl]piperazine-1-carboxylate;[6-(hydroxymethyl)-4-(3-piperazin-1-ylpropyl)-2-pyridinyl]methanol;hydrochloride
CID 160891752
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one (CID 154504160) is 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one is CSSC(C)(C)CCC(=O)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one?
The InChIKey is KGZGHPSCNCWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS2/c1-20(2,25-24-3)12-11-19(23)22-16-14-21(15-17-22)13-7-10-18-8-5-4-6-9-18/h4-6,8-9H,7,10-17H2,1-3H3.
What are the key properties of 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one?
4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one has a molecular weight of 380.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 154504160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).