2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone

C16H24N2O2S — CID 23596419

IUPAC2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone
SMILESNC(C(=O)N1CSC2CC21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H24N2O2S/c17-13(14(19)18-8-21-12-2-11(12)18)15-3-9-1-10(4-15)6-16(20,5-9)7-15/h9-13,20H,1-8,17H2
InChIKeyYLIUWGOXIWOJKD-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.32
Rot. Bonds2

About 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone

2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone (PubChem CID 23596419) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone
PubChem CID23596419
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone
SMILESNC(C(=O)N1CSC2CC21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H24N2O2S/c17-13(14(19)18-8-21-12-2-11(12)18)15-3-9-1-10(4-15)6-16(20,5-9)7-15/h9-13,20H,1-8,17H2
InChIKeyYLIUWGOXIWOJKD-UHFFFAOYSA-N
XLogP1.32
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-pyrrolidin-1-ylethanone
CID 11173505
2-amino-2-(3-hydroxy-1-adamantyl)-1-(6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 126710006
3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 176748817
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 59264906
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 46213317
(1S,3S,5S)-2-[(2R)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 24766013
(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
CID 163846804

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone?
The IUPAC name of 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone (CID 23596419) is 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone.
What is the SMILES notation for 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone?
The canonical SMILES for 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone is NC(C(=O)N1CSC2CC21)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone?
The InChIKey is YLIUWGOXIWOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c17-13(14(19)18-8-21-12-2-11(12)18)15-3-9-1-10(4-15)6-16(20,5-9)7-15/h9-13,20H,1-8,17H2.
What are the key properties of 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone?
2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone has a molecular weight of 308.45 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone is sourced from PubChem (CID 23596419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).