3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine

C12H12N2OS — CID 117336607

IUPAC3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(C3CSC3)cc2)no1
InChIInChI=1S/C12H12N2OS/c13-12-5-11(14-15-12)9-3-1-8(2-4-9)10-6-16-7-10/h1-5,10H,6-7,13H2
InChIKeyZQEDGBNKPDQQSZ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.75
Rot. Bonds2

About 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine

3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine (PubChem CID 117336607) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine
PubChem CID117336607
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(C3CSC3)cc2)no1
InChIInChI=1S/C12H12N2OS/c13-12-5-11(14-15-12)9-3-1-8(2-4-9)10-6-16-7-10/h1-5,10H,6-7,13H2
InChIKeyZQEDGBNKPDQQSZ-UHFFFAOYSA-N
XLogP2.75
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-methylcyclohexyl)phenyl]-1,2-oxazol-5-amine
CID 117394468
3-(4-piperidin-4-ylphenyl)-1,2-oxazol-5-amine
CID 117360425
1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine
CID 117365781
3-[4-methoxy-3-(thietan-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117446070
3-(3-cycloheptylphenyl)-1,2-oxazol-5-amine
CID 117394464
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,2-oxazol-5-amine
CID 117494983
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazol-5-amine
CID 117321318
3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
CID 117360432
3-[4-(difluoromethoxy)phenyl]-1,2-oxazol-5-amine
CID 28603394
3-[4-(difluoromethylsulfanyl)phenyl]-1,2-oxazol-5-amine
CID 117357277
3-(4-propan-2-yloxyphenyl)-1,2-oxazol-5-amine
CID 82472062
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine (CID 117336607) is 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine is Nc1cc(-c2ccc(C3CSC3)cc2)no1.
What is the InChIKey of 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine?
The InChIKey is ZQEDGBNKPDQQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c13-12-5-11(14-15-12)9-3-1-8(2-4-9)10-6-16-7-10/h1-5,10H,6-7,13H2.
What are the key properties of 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine?
3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine has a molecular weight of 232.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thietan-3-yl)phenyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117336607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).