4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline

C15H20N2OS — CID 43302888

IUPAC4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H20N2OS/c1-10-7-11(16)5-6-12(10)19-9-14-17-8-13(18-14)15(2,3)4/h5-8H,9,16H2,1-4H3
InChIKeyCZWCCRRVBRZMKP-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.16
Rot. Bonds3

About 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline

4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline (PubChem CID 43302888) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline
PubChem CID43302888
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H20N2OS/c1-10-7-11(16)5-6-12(10)19-9-14-17-8-13(18-14)15(2,3)4/h5-8H,9,16H2,1-4H3
InChIKeyCZWCCRRVBRZMKP-UHFFFAOYSA-N
XLogP4.16
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline (CID 43302888) is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline?
The InChIKey is CZWCCRRVBRZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-7-11(16)5-6-12(10)19-9-14-17-8-13(18-14)15(2,3)4/h5-8H,9,16H2,1-4H3.
What are the key properties of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline?
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline has a molecular weight of 276.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43302888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).