tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate

C26H31BrN6O4 — CID 166738906

IUPACtert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(\c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(Br)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31BrN6O4/c1-14-10-15(8-9-16(14)12-30-22(34)21-31-23(37-33-21)25(2,3)4)19(28)18-11-17(27)13-29-20(18)32-24(35)36-26(5,6)7/h8-11,13,28H,12H2,1-7H3,(H,30,34)(H,29,32,35)/b28-19+
InChIKeyIWRJLOOTEOALTN-TURZUDJPSA-N
MW571.48 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate

tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate (PubChem CID 166738906) has the molecular formula C26H31BrN6O4 and a molecular weight of 571.48 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate
PubChem CID166738906
Molecular FormulaC26H31BrN6O4
Molecular Weight571.48 g/mol
Exact Mass570.16
IUPAC Nametert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(\c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(Br)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31BrN6O4/c1-14-10-15(8-9-16(14)12-30-22(34)21-31-23(37-33-21)25(2,3)4)19(28)18-11-17(27)13-29-20(18)32-24(35)36-26(5,6)7/h8-11,13,28H,12H2,1-7H3,(H,30,34)(H,29,32,35)/b28-19+
InChIKeyIWRJLOOTEOALTN-TURZUDJPSA-N
XLogP5.53
TPSA143.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[[2-methyl-4-[(3E)-3-methylhexa-1,3-dien-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117471
N-[[4-[5-(2-bromoethoxy)pyrimidin-4-yl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
CID 156561227
tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 162725315
tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
CID 143774918
tert-butyl (2R)-2-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 156560930
N-[[4-[2-amino-5-[4-[4-[2-[3-chloro-4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]ethyl]piperazin-1-yl]phenyl]pyridine-3-carboximidoyl]-2-methylphenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
CID 166739145
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
5-tert-butyl-N-[[2-methyl-4-(3-piperidin-4-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 162725376
tert-butyl N-[6-methyl-5-[(1H-pyrazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate
CID 58081341
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
5-ethyl-N-[(2-methyl-4-propoxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 119045965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate (CID 166738906) is tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate is [H]/N=C(\c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1)c1cc(Br)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate?
The InChIKey is IWRJLOOTEOALTN-TURZUDJPSA-N. The full InChI is InChI=1S/C26H31BrN6O4/c1-14-10-15(8-9-16(14)12-30-22(34)21-31-23(37-33-21)25(2,3)4)19(28)18-11-17(27)13-29-20(18)32-24(35)36-26(5,6)7/h8-11,13,28H,12H2,1-7H3,(H,30,34)(H,29,32,35)/b28-19+.
What are the key properties of tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate has a molecular weight of 571.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylbenzenecarboximidoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 166738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).