tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol

C18H31BrClN3O3S — CID 176677084

IUPACtert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol
SMILESCC.CO.CSN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C15H21BrClN3O2S.C2H6.CH4O/c1-15(2,3)22-14(21)19-5-6-20(23-4)11(9-19)10-7-12(16)18-13(17)8-10;2*1-2/h7-8,11H,5-6,9H2,1-4H3;1-2H3;2H,1H3
InChIKeyITTMFRRATFWCMX-UHFFFAOYSA-N
MW484.89 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol

tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol (PubChem CID 176677084) has the molecular formula C18H31BrClN3O3S and a molecular weight of 484.89 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol
PubChem CID176677084
Molecular FormulaC18H31BrClN3O3S
Molecular Weight484.89 g/mol
Exact Mass483.10
IUPAC Nametert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol
SMILESCC.CO.CSN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1
InChIInChI=1S/C15H21BrClN3O2S.C2H6.CH4O/c1-15(2,3)22-14(21)19-5-6-20(23-4)11(9-19)10-7-12(16)18-13(17)8-10;2*1-2/h7-8,11H,5-6,9H2,1-4H3;1-2H3;2H,1H3
InChIKeyITTMFRRATFWCMX-UHFFFAOYSA-N
XLogP5.00
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
CID 176676781
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
CID 177060297
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
CID 144760428
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol?
The IUPAC name of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol (CID 176677084) is tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol.
What is the SMILES notation for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol?
The canonical SMILES for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol is CC.CO.CSN1CCN(C(=O)OC(C)(C)C)CC1c1cc(Cl)nc(Br)c1.
What is the InChIKey of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol?
The InChIKey is ITTMFRRATFWCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN3O2S.C2H6.CH4O/c1-15(2,3)22-14(21)19-5-6-20(23-4)11(9-19)10-7-12(16)18-13(17)8-10;2*1-2/h7-8,11H,5-6,9H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol?
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol has a molecular weight of 484.89 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-methylsulfanylpiperazine-1-carboxylate;ethane;methanol is sourced from PubChem (CID 176677084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).