[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone

C16H19N3O2S — CID 16669723

IUPAC[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1cccs1
InChIInChI=1S/C16H19N3O2S/c1-18-7-6-17-15(18)16(21)9-11-4-5-12(10-16)19(11)14(20)13-3-2-8-22-13/h2-3,6-8,11-12,21H,4-5,9-10H2,1H3
InChIKeyYARMONPEILTFNW-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.14
Rot. Bonds2

About [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone

[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone (PubChem CID 16669723) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
PubChem CID16669723
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1cccs1
InChIInChI=1S/C16H19N3O2S/c1-18-7-6-17-15(18)16(21)9-11-4-5-12(10-16)19(11)14(20)13-3-2-8-22-13/h2-3,6-8,11-12,21H,4-5,9-10H2,1H3
InChIKeyYARMONPEILTFNW-UHFFFAOYSA-N
XLogP2.14
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669725
(2-fluorophenyl)-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98060014
(3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-2-ylmethanone
CID 649299
(1S,5S)-N-cyclohexyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060172
(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060175
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
CID 98060353
N-(4-fluorophenyl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669795
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 110213886
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 98060149
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone (CID 16669723) is [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone is Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)c1cccs1.
What is the InChIKey of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone?
The InChIKey is YARMONPEILTFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18-7-6-17-15(18)16(21)9-11-4-5-12(10-16)19(11)14(20)13-3-2-8-22-13/h2-3,6-8,11-12,21H,4-5,9-10H2,1H3.
What are the key properties of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone?
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 16669723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).