tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate

C27H33BrN6O3S — CID 158113469

IUPACtert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1noc(-c2ccc(CC(=S)Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(Br)cn3)c(N)c2)n1
InChIInChI=1S/C27H33BrN6O3S/c1-17-31-25(37-32-17)19-6-5-18(24(29)13-19)12-22(38)14-21-11-20(23(28)15-30-21)16-33-7-9-34(10-8-33)26(35)36-27(2,3)4/h5-6,11,13,15H,7-10,12,14,16,29H2,1-4H3
InChIKeyFQSIWWBAISKRGV-UHFFFAOYSA-N
MW601.57 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 158113469) has the molecular formula C27H33BrN6O3S and a molecular weight of 601.57 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID158113469
Molecular FormulaC27H33BrN6O3S
Molecular Weight601.57 g/mol
Exact Mass600.15
IUPAC Nametert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1noc(-c2ccc(CC(=S)Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(Br)cn3)c(N)c2)n1
InChIInChI=1S/C27H33BrN6O3S/c1-17-31-25(37-32-17)19-6-5-18(24(29)13-19)12-22(38)14-21-11-20(23(28)15-30-21)16-33-7-9-34(10-8-33)26(35)36-27(2,3)4/h5-6,11,13,15H,7-10,12,14,16,29H2,1-4H3
InChIKeyFQSIWWBAISKRGV-UHFFFAOYSA-N
XLogP4.99
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 95929891
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 158113469) is tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1noc(-c2ccc(CC(=S)Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(Br)cn3)c(N)c2)n1.
What is the InChIKey of tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is FQSIWWBAISKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O3S/c1-17-31-25(37-32-17)19-6-5-18(24(29)13-19)12-22(38)14-21-11-20(23(28)15-30-21)16-33-7-9-34(10-8-33)26(35)36-27(2,3)4/h5-6,11,13,15H,7-10,12,14,16,29H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-[2-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-sulfanylidenepropyl]-5-bromo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158113469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).