5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

C36H35F3N2OS — CID 156665292

IUPAC5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)c1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1
InChIInChI=1S/C36H35F3N2OS/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5/h8-18,20H,19H2,1-7H3
InChIKeyUAPXYTPXMWCVLK-UHFFFAOYSA-N
MW600.75 g/mol
LogP11.48
Rot. Bonds5

About 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 156665292) has the molecular formula C36H35F3N2OS and a molecular weight of 600.75 g/mol. Its IUPAC name is 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID156665292
Molecular FormulaC36H35F3N2OS
Molecular Weight600.75 g/mol
Exact Mass600.24
IUPAC Name5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)c1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1
InChIInChI=1S/C36H35F3N2OS/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5/h8-18,20H,19H2,1-7H3
InChIKeyUAPXYTPXMWCVLK-UHFFFAOYSA-N
XLogP11.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole with MolForge

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Related Compounds

2-Methyl-5-[1,1,1-trifluoro-2-[2-(4-methylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
CID 58443996
5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole
CID 59287906
2-(3-Pentylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879852
2-[3-(Phenylthio)pyridin-4-yl]-5-(trifluoromethyl)benzoxazole
CID 66880037
2-(3-Tert-butylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880574
2-(3-Benzylsulfanylpyridin-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66880935
2-Pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole
CID 118399965
5-Ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole
CID 130185222
2-[4-(6-Fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole
CID 130185224
2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
CID 134179936
2-Tert-butyl-5-[2-[2-(4-tert-butylnaphthalen-1-yl)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
CID 143972795
Ethane;2-[3-[(4-methylphenyl)methylsulfanyl]-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 144164385

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (CID 156665292) is 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is CC(C)c1sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2c1-c1ccc2oc(CC(C)(C)C(F)(F)F)nc2c1.
What is the InChIKey of 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is UAPXYTPXMWCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2OS/c1-20(2)32-30(22-12-13-28-27(18-22)41-29(42-28)19-35(6,7)36(37,38)39)25-14-15-40-31(33(25)43-32)23-16-21-10-8-9-11-24(21)26(17-23)34(3,4)5/h8-18,20H,19H2,1-7H3.
What are the key properties of 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 600.75 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 156665292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).