2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine

C16H17N3OS — CID 107875348

IUPAC2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
SMILESCC(C)(C)c1ccc(Sc2nc3ccc(N)cc3o2)nc1
InChIInChI=1S/C16H17N3OS/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3
InChIKeyUOVJNGSOSIITDR-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.25
Rot. Bonds2

About 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine

2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine (PubChem CID 107875348) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
PubChem CID107875348
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
SMILESCC(C)(C)c1ccc(Sc2nc3ccc(N)cc3o2)nc1
InChIInChI=1S/C16H17N3OS/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3
InChIKeyUOVJNGSOSIITDR-UHFFFAOYSA-N
XLogP4.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine (CID 107875348) is 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine is CC(C)(C)c1ccc(Sc2nc3ccc(N)cc3o2)nc1.
What is the InChIKey of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
The InChIKey is UOVJNGSOSIITDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-16(2,3)10-4-7-14(18-9-10)21-15-19-12-6-5-11(17)8-13(12)20-15/h4-9H,17H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine has a molecular weight of 299.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 107875348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).