3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C17H13F3N4O3S — CID 146191916

IUPAC3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)11-2-1-10(14-21-3-4-28-14)13-12(11)22-15(27-13)23-6-8-5-9(7-23)24(8)16(25)26/h1-4,8-9H,5-7H2,(H,25,26)
InChIKeyOOMAZZODGWDZAG-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.91
Rot. Bonds2

About 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191916) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191916
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)11-2-1-10(14-21-3-4-28-14)13-12(11)22-15(27-13)23-6-8-5-9(7-23)24(8)16(25)26/h1-4,8-9H,5-7H2,(H,25,26)
InChIKeyOOMAZZODGWDZAG-UHFFFAOYSA-N
XLogP3.91
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191916) is 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is OOMAZZODGWDZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)11-2-1-10(14-21-3-4-28-14)13-12(11)22-15(27-13)23-6-8-5-9(7-23)24(8)16(25)26/h1-4,8-9H,5-7H2,(H,25,26).
What are the key properties of 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).