(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

C15H17NOS — CID 101234900

IUPAC(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cc3ccccc3s2)=N1
InChIInChI=1S/C15H17NOS/c1-15(2,3)13-9-17-14(16-13)12-8-10-6-4-5-7-11(10)18-12/h4-8,13H,9H2,1-3H3/t13-/m1/s1
InChIKeyWLPAKSNFHVIZND-CYBMUJFWSA-N
MW259.37 g/mol
LogP4.09
Rot. Bonds1

About (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 101234900) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID101234900
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cc3ccccc3s2)=N1
InChIInChI=1S/C15H17NOS/c1-15(2,3)13-9-17-14(16-13)12-8-10-6-4-5-7-11(10)18-12/h4-8,13H,9H2,1-3H3/t13-/m1/s1
InChIKeyWLPAKSNFHVIZND-CYBMUJFWSA-N
XLogP4.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 162624164
(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 12021392
(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
(4S)-4-tert-butyl-2-(3-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 10612982
(4S)-4-tert-butyl-2-[8-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 11092372
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
CID 71474923
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
2-[4-bromo-6-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 75230461
(4R)-4-tert-butyl-2-(6-pyridin-2-yl-2-pyridinyl)-4,5-dihydro-1,3-oxazole
CID 154729949
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
CID 176507761
(4R)-2-benzo[f][1,3]benzodioxol-6-yl-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11173998

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 101234900) is (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2cc3ccccc3s2)=N1.
What is the InChIKey of (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is WLPAKSNFHVIZND-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17NOS/c1-15(2,3)13-9-17-14(16-13)12-8-10-6-4-5-7-11(10)18-12/h4-8,13H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 259.37 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101234900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).