tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride

C27H53ClN4O4S4 — CID 160716648

IUPACtert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride
SMILESCSSC(C)(C)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CSSC(C)(C)CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C16H30N2O3S2.C11H22N2OS2.ClH/c1-15(2,3)21-14(20)18-11-9-17(10-12-18)13(19)7-8-16(4,5)23-22-6;1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13;/h7-12H2,1-6H3;12H,4-9H2,1-3H3;1H
InChIKeyORKNQSNEFHJQRU-UHFFFAOYSA-N
MW661.47 g/mol
LogP6.05
Rot. Bonds10

About tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride

tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride (PubChem CID 160716648) has the molecular formula C27H53ClN4O4S4 and a molecular weight of 661.47 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride
PubChem CID160716648
Molecular FormulaC27H53ClN4O4S4
Molecular Weight661.47 g/mol
Exact Mass660.26
IUPAC Nametert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride
SMILESCSSC(C)(C)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CSSC(C)(C)CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C16H30N2O3S2.C11H22N2OS2.ClH/c1-15(2,3)21-14(20)18-11-9-17(10-12-18)13(19)7-8-16(4,5)23-22-6;1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13;/h7-12H2,1-6H3;12H,4-9H2,1-3H3;1H
InChIKeyORKNQSNEFHJQRU-UHFFFAOYSA-N
XLogP6.05
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one
CID 87177871
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
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The IUPAC name of tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride (CID 160716648) is tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The canonical SMILES for tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride is CSSC(C)(C)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.CSSC(C)(C)CCC(=O)N1CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
The InChIKey is ORKNQSNEFHJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S2.C11H22N2OS2.ClH/c1-15(2,3)21-14(20)18-11-9-17(10-12-18)13(19)7-8-16(4,5)23-22-6;1-11(2,16-15-3)5-4-10(14)13-8-6-12-7-9-13;/h7-12H2,1-6H3;12H,4-9H2,1-3H3;1H.
What are the key properties of tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride?
tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride has a molecular weight of 661.47 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-4-(methyldisulfanyl)pentanoyl]piperazine-1-carboxylate;4-methyl-4-(methyldisulfanyl)-1-piperazin-1-ylpentan-1-one;hydrochloride is sourced from PubChem (CID 160716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).