[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

C25H26BrN3O2S — CID 174201766

IUPAC[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCc1cc(Br)cnc1CC(N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H26BrN3O2S/c1-16-13-17(26)15-27-21(16)14-22(29-32(30)25(2,3)4)18-9-5-6-10-19(18)24-20-11-7-8-12-23(20)31-28-24/h5-13,15,22,29H,14H2,1-4H3
InChIKeyMNROGBFUVVWPPY-UHFFFAOYSA-N
MW512.47 g/mol
LogP6.30
Rot. Bonds6

About [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174201766) has the molecular formula C25H26BrN3O2S and a molecular weight of 512.47 g/mol. Its IUPAC name is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174201766
Molecular FormulaC25H26BrN3O2S
Molecular Weight512.47 g/mol
Exact Mass511.09
IUPAC Name[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
SMILESCc1cc(Br)cnc1CC(N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C25H26BrN3O2S/c1-16-13-17(26)15-27-21(16)14-22(29-32(30)25(2,3)4)18-9-5-6-10-19(18)24-20-11-7-8-12-23(20)31-28-24/h5-13,15,22,29H,14H2,1-4H3
InChIKeyMNROGBFUVVWPPY-UHFFFAOYSA-N
XLogP6.30
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 174201766) is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is Cc1cc(Br)cnc1CC(N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is MNROGBFUVVWPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2S/c1-16-13-17(26)15-27-21(16)14-22(29-32(30)25(2,3)4)18-9-5-6-10-19(18)24-20-11-7-8-12-23(20)31-28-24/h5-13,15,22,29H,14H2,1-4H3.
What are the key properties of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 512.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174201766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).