5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine

C14H14N2OS — CID 82095460

IUPAC5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine
SMILESCC(C)c1cc(N)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C14H14N2OS/c1-8(2)9-6-10(15)13-11(7-9)16-14(17-13)12-4-3-5-18-12/h3-8H,15H2,1-2H3
InChIKeySXWGHIAAVXKTOA-UHFFFAOYSA-N
MW258.35 g/mol
LogP4.26
Rot. Bonds2

About 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine

5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine (PubChem CID 82095460) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine
PubChem CID82095460
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine
SMILESCC(C)c1cc(N)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C14H14N2OS/c1-8(2)9-6-10(15)13-11(7-9)16-14(17-13)12-4-3-5-18-12/h3-8H,15H2,1-2H3
InChIKeySXWGHIAAVXKTOA-UHFFFAOYSA-N
XLogP4.26
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.26
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 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine?
The IUPAC name of 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine (CID 82095460) is 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine is CC(C)c1cc(N)c2oc(-c3cccs3)nc2c1.
What is the InChIKey of 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine?
The InChIKey is SXWGHIAAVXKTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-8(2)9-6-10(15)13-11(7-9)16-14(17-13)12-4-3-5-18-12/h3-8H,15H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine?
5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine has a molecular weight of 258.35 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-thiophen-2-yl-1,3-benzoxazol-7-amine is sourced from PubChem (CID 82095460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).