1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

C16H21N3O2S — CID 146045102

IUPAC1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C16H21N3O2S/c1-2-16(10-20)8-12-3-4-13(16)19(12)14(21)7-11-9-18-5-6-22-15(18)17-11/h5-6,9,12-13,20H,2-4,7-8,10H2,1H3/t12-,13+,16-/m0/s1
InChIKeyXBQKIDWVVILAID-ZENOOKHLSA-N
MW319.43 g/mol
LogP2.09
Rot. Bonds4

About 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone

1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (PubChem CID 146045102) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
PubChem CID146045102
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C16H21N3O2S/c1-2-16(10-20)8-12-3-4-13(16)19(12)14(21)7-11-9-18-5-6-22-15(18)17-11/h5-6,9,12-13,20H,2-4,7-8,10H2,1H3/t12-,13+,16-/m0/s1
InChIKeyXBQKIDWVVILAID-ZENOOKHLSA-N
XLogP2.09
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-2-carboxylic acid
CID 83059950
3-cyclopropyl-1-imidazo[2,1-b][1,3]thiazol-6-ylbutan-2-one
CID 115792010
(2S)-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61136837
4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methylpiperazine-2,6-dione
CID 66062499
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146621
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95591217
4-ethyl-1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)cyclohexane-1-carboxylic acid
CID 115335060
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 95311567
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 121496999
(4R)-3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145260
1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 56914148
(3R)-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidine-3-carboxylic acid
CID 81118544

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone (CID 146045102) is 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone.
What is the SMILES notation for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The canonical SMILES for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)Cc1cn2ccsc2n1.
What is the InChIKey of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
The InChIKey is XBQKIDWVVILAID-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-16(10-20)8-12-3-4-13(16)19(12)14(21)7-11-9-18-5-6-22-15(18)17-11/h5-6,9,12-13,20H,2-4,7-8,10H2,1H3/t12-,13+,16-/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone?
1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone has a molecular weight of 319.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone is sourced from PubChem (CID 146045102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).