2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

C18H20F3N3O2S — CID 119719212

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)9-26-13-3-4-14-15(8-13)27-17(23-14)24-16(25)7-10-5-11-1-2-12(6-10)22-11/h3-4,8,10-12,22H,1-2,5-7,9H2,(H,23,24,25)
InChIKeyZJGUAYQPKQUBMD-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.10
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 119719212) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID119719212
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)Nc1nc2ccc(OCC(F)(F)F)cc2s1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)9-26-13-3-4-14-15(8-13)27-17(23-14)24-16(25)7-10-5-11-1-2-12(6-10)22-11/h3-4,8,10-12,22H,1-2,5-7,9H2,(H,23,24,25)
InChIKeyZJGUAYQPKQUBMD-UHFFFAOYSA-N
XLogP4.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39805195
2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055041
3-(2,4-dioxoquinazolin-1-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054988

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 119719212) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is O=C(CC1CC2CCC(C1)N2)Nc1nc2ccc(OCC(F)(F)F)cc2s1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is ZJGUAYQPKQUBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c19-18(20,21)9-26-13-3-4-14-15(8-13)27-17(23-14)24-16(25)7-10-5-11-1-2-12(6-10)22-11/h3-4,8,10-12,22H,1-2,5-7,9H2,(H,23,24,25).
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 399.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 119719212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).