2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C19H24FN5OS — CID 7562872

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnnn2-c2cccc(F)c2)C1
InChIInChI=1S/C19H24FN5OS/c1-18(2)8-15-9-19(3,11-18)12-24(15)16(26)10-27-17-21-22-23-25(17)14-6-4-5-13(20)7-14/h4-7,15H,8-12H2,1-3H3/t15-,19-/m1/s1
InChIKeyMJHYHDLQWYHJDI-DNVCBOLYSA-N
MW389.50 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 7562872) has the molecular formula C19H24FN5OS and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID7562872
Molecular FormulaC19H24FN5OS
Molecular Weight389.50 g/mol
Exact Mass389.17
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnnn2-c2cccc(F)c2)C1
InChIInChI=1S/C19H24FN5OS/c1-18(2)8-15-9-19(3,11-18)12-24(15)16(26)10-27-17-21-22-23-25(17)14-6-4-5-13(20)7-14/h4-7,15H,8-12H2,1-3H3/t15-,19-/m1/s1
InChIKeyMJHYHDLQWYHJDI-DNVCBOLYSA-N
XLogP3.32
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2391241
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
N-cyclohexyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449761
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98418264
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4857862
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2412779
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98208343
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23935366
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41132025
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 8893863
[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 9310006

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 7562872) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnnn2-c2cccc(F)c2)C1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is MJHYHDLQWYHJDI-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H24FN5OS/c1-18(2)8-15-9-19(3,11-18)12-24(15)16(26)10-27-17-21-22-23-25(17)14-6-4-5-13(20)7-14/h4-7,15H,8-12H2,1-3H3/t15-,19-/m1/s1.
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 7562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).