N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide

C18H19F3N4OS2 — CID 18383889

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3nnc(C(F)(F)F)s3)cc2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4OS2/c1-10-14(11-6-8-25(10)9-7-11)22-15(26)12-2-4-13(5-3-12)27-17-24-23-16(28-17)18(19,20)21/h2-5,10-11,14H,6-9H2,1H3,(H,22,26)
InChIKeyFKOLCWXXKCTTTG-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.92
Rot. Bonds4

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide (PubChem CID 18383889) has the molecular formula C18H19F3N4OS2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
PubChem CID18383889
Molecular FormulaC18H19F3N4OS2
Molecular Weight428.51 g/mol
Exact Mass428.10
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
SMILESCC1C(NC(=O)c2ccc(Sc3nnc(C(F)(F)F)s3)cc2)C2CCN1CC2
InChIInChI=1S/C18H19F3N4OS2/c1-10-14(11-6-8-25(10)9-7-11)22-15(26)12-2-4-13(5-3-12)27-17-24-23-16(28-17)18(19,20)21/h2-5,10-11,14H,6-9H2,1H3,(H,22,26)
InChIKeyFKOLCWXXKCTTTG-UHFFFAOYSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide (CID 18383889) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide is CC1C(NC(=O)c2ccc(Sc3nnc(C(F)(F)F)s3)cc2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide?
The InChIKey is FKOLCWXXKCTTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4OS2/c1-10-14(11-6-8-25(10)9-7-11)22-15(26)12-2-4-13(5-3-12)27-17-24-23-16(28-17)18(19,20)21/h2-5,10-11,14H,6-9H2,1H3,(H,22,26).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide is sourced from PubChem (CID 18383889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).