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

C14H23N5OS — CID 2391241

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C14H23N5OS/c1-13(2)5-10-6-14(3,8-13)9-19(10)11(20)7-21-12-15-16-17-18(12)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1
InChIKeyCRORGSPBEOGHRF-HZMBPMFUSA-N
MW309.44 g/mol
LogP1.73
Rot. Bonds3

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

2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2391241) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2391241
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C14H23N5OS/c1-13(2)5-10-6-14(3,8-13)9-19(10)11(20)7-21-12-15-16-17-18(12)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1
InChIKeyCRORGSPBEOGHRF-HZMBPMFUSA-N
XLogP1.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
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-[[5-[1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 2998361
2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 9114070
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
(1-methyltriazol-4-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110436935
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
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 5174116
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11906024

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 2391241) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is Cn1nnnc1SCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is CRORGSPBEOGHRF-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-13(2)5-10-6-14(3,8-13)9-19(10)11(20)7-21-12-15-16-17-18(12)4/h10H,5-9H2,1-4H3/t10-,14-/m0/s1.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 309.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2391241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).