5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole

C15H22F3N3S — CID 129269423

IUPAC5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C15H22F3N3S/c1-10(2)20-7-11-3-4-12(8-20)21(11)9-13-6-19-14(22-13)5-15(16,17)18/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyBBMDDXCRXVUBBG-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.30
Rot. Bonds4

About 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole

5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (PubChem CID 129269423) has the molecular formula C15H22F3N3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
PubChem CID129269423
Molecular FormulaC15H22F3N3S
Molecular Weight333.42 g/mol
Exact Mass333.15
IUPAC Name5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
SMILESCC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1
InChIInChI=1S/C15H22F3N3S/c1-10(2)20-7-11-3-4-12(8-20)21(11)9-13-6-19-14(22-13)5-15(16,17)18/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyBBMDDXCRXVUBBG-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The IUPAC name of 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole (CID 129269423) is 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole.
What is the SMILES notation for 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The canonical SMILES for 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is CC(C)N1CC2CCC(C1)N2Cc1cnc(CC(F)(F)F)s1.
What is the InChIKey of 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
The InChIKey is BBMDDXCRXVUBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3S/c1-10(2)20-7-11-3-4-12(8-20)21(11)9-13-6-19-14(22-13)5-15(16,17)18/h6,10-12H,3-5,7-9H2,1-2H3.
What are the key properties of 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole?
5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole has a molecular weight of 333.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole is sourced from PubChem (CID 129269423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).