1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine

C25H25Br2N3OS — CID 164915582

IUPAC1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine
SMILESCc1ccc(Br)nc1CC(NSC(C)(C)C)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C25H25Br2N3OS/c1-15-9-12-23(27)28-20(15)14-21(30-32-25(2,3)4)17-7-5-6-8-18(17)24-19-11-10-16(26)13-22(19)31-29-24/h5-13,21,30H,14H2,1-4H3
InChIKeyNWDUDXRNGINUKB-UHFFFAOYSA-N
MW575.37 g/mol
LogP8.04
Rot. Bonds6

About 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine

1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine (PubChem CID 164915582) has the molecular formula C25H25Br2N3OS and a molecular weight of 575.37 g/mol. Its IUPAC name is 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine.

Molecular Properties

Compound Name1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine
PubChem CID164915582
Molecular FormulaC25H25Br2N3OS
Molecular Weight575.37 g/mol
Exact Mass573.01
IUPAC Name1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine
SMILESCc1ccc(Br)nc1CC(NSC(C)(C)C)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C25H25Br2N3OS/c1-15-9-12-23(27)28-20(15)14-21(30-32-25(2,3)4)17-7-5-6-8-18(17)24-19-11-10-16(26)13-22(19)31-29-24/h5-13,21,30H,14H2,1-4H3
InChIKeyNWDUDXRNGINUKB-UHFFFAOYSA-N
XLogP8.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.37
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160784
6-[(2S)-2-amino-2-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915491
[[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174200604
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174201415
[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
CID 66848047
2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
CID 174201202
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174201766
6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
CID 164915516
(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915431
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915756
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium
CID 174160765
(S)-N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]propane-2-sulfinamide
CID 164915490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine?
The IUPAC name of 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine (CID 164915582) is 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine.
What is the SMILES notation for 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine?
The canonical SMILES for 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine is Cc1ccc(Br)nc1CC(NSC(C)(C)C)c1ccccc1-c1noc2cc(Br)ccc12.
What is the InChIKey of 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine?
The InChIKey is NWDUDXRNGINUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2N3OS/c1-15-9-12-23(27)28-20(15)14-21(30-32-25(2,3)4)17-7-5-6-8-18(17)24-19-11-10-16(26)13-22(19)31-29-24/h5-13,21,30H,14H2,1-4H3.
What are the key properties of 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine?
1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine has a molecular weight of 575.37 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)-N-tert-butylsulfanylethanamine is sourced from PubChem (CID 164915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).