2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C20H21F3N4O2S — CID 158482970

IUPAC2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC(C)(C)C12CC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C20H21F3N4O2S/c1-18(2,3)19-8-11(26-19)9-27(10-19)17-25-14-13(29-20(21,22)23)5-4-12(15(14)28-17)16-24-6-7-30-16/h4-7,11,26H,8-10H2,1-3H3
InChIKeyHHTBLMPBHCZIDQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.82
Rot. Bonds3

About 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 158482970) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID158482970
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC(C)(C)C12CC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C20H21F3N4O2S/c1-18(2,3)19-8-11(26-19)9-27(10-19)17-25-14-13(29-20(21,22)23)5-4-12(15(14)28-17)16-24-6-7-30-16/h4-7,11,26H,8-10H2,1-3H3
InChIKeyHHTBLMPBHCZIDQ-UHFFFAOYSA-N
XLogP4.82
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole with MolForge

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Related Compounds

Morcamilast
CID 176507610
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 11534031
[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 57600769
[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,3-thiazol-2-ylamino)piperidin-1-yl]methanone
CID 57601159
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 57601770
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)azetidin-3-yl]-1,3-oxazole-4-carboxamide
CID 57601783
5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 68202257
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 68202280
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 70329474
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
CID 86763300
5-chloro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117815837
4,5-difluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815843

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 158482970) is 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is CC(C)(C)C12CC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2.
What is the InChIKey of 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is HHTBLMPBHCZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-18(2,3)19-8-11(26-19)9-27(10-19)17-25-14-13(29-20(21,22)23)5-4-12(15(14)28-17)16-24-6-7-30-16/h4-7,11,26H,8-10H2,1-3H3.
What are the key properties of 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 438.48 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 158482970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).