2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

C22H25F3N4O2S — CID 159787541

IUPAC2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC(C)(C)C12CCCC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C22H25F3N4O2S/c1-20(2,3)21-8-4-5-13(28-21)11-29(12-21)19-27-16-15(31-22(23,24)25)7-6-14(17(16)30-19)18-26-9-10-32-18/h6-7,9-10,13,28H,4-5,8,11-12H2,1-3H3
InChIKeyNIDHXKSKUVKCKO-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.60
Rot. Bonds3

About 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole

2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 159787541) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID159787541
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC(C)(C)C12CCCC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2
InChIInChI=1S/C22H25F3N4O2S/c1-20(2,3)21-8-4-5-13(28-21)11-29(12-21)19-27-16-15(31-22(23,24)25)7-6-14(17(16)30-19)18-26-9-10-32-18/h6-7,9-10,13,28H,4-5,8,11-12H2,1-3H3
InChIKeyNIDHXKSKUVKCKO-UHFFFAOYSA-N
XLogP5.60
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 57601273
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-(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-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole (CID 159787541) is 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is CC(C)(C)C12CCCC(CN(c3nc4c(OC(F)(F)F)ccc(-c5nccs5)c4o3)C1)N2.
What is the InChIKey of 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is NIDHXKSKUVKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-20(2,3)21-8-4-5-13(28-21)11-29(12-21)19-27-16-15(31-22(23,24)25)7-6-14(17(16)30-19)18-26-9-10-32-18/h6-7,9-10,13,28H,4-5,8,11-12H2,1-3H3.
What are the key properties of 2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole?
2-(1-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 466.53 g/mol, XLogP of 5.60, 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-3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 159787541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).