2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol

C20H21F3N4O2S — CID 146215246

IUPAC2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC3CNC4)nc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c1-19(28,20(21,22)23)12-6-14(17-25-4-5-30-17)16-15(7-12)26-18(29-16)27-10-11-2-3-13(27)9-24-8-11/h4-7,11,13,24,28H,2-3,8-10H2,1H3
InChIKeyKIGZTNUSUPZSMK-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.91
Rot. Bonds3

About 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol

2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 146215246) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID146215246
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC3CNC4)nc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2S/c1-19(28,20(21,22)23)12-6-14(17-25-4-5-30-17)16-15(7-12)26-18(29-16)27-10-11-2-3-13(27)9-24-8-11/h4-7,11,13,24,28H,2-3,8-10H2,1H3
InChIKeyKIGZTNUSUPZSMK-UHFFFAOYSA-N
XLogP3.91
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10407312
Morcamilast
CID 176507610
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazole
CID 86763300
4,5-difluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815843
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117815917
4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 117816057
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117816058
2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 117816059
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 117816063
5-Fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 121331138
tert-butyl (3S)-4-[5-fluoro-7-(1,3-thiazol-2-yl)-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331141
2-(2-Methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 121331182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 146215246) is 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC3CNC4)nc2c1)C(F)(F)F.
What is the InChIKey of 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KIGZTNUSUPZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-19(28,20(21,22)23)12-6-14(17-25-4-5-30-17)16-15(7-12)26-18(29-16)27-10-11-2-3-13(27)9-24-8-11/h4-7,11,13,24,28H,2-3,8-10H2,1H3.
What are the key properties of 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol?
2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 438.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 146215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).