[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H30N4O2S — CID 72856450

IUPAC[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)s1
InChIInChI=1S/C19H30N4O2S/c1-3-20-19-21-13(2)17(26-19)18(24)23-11-14-4-5-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,3-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyPZQCKVXFFYYABC-GOEBONIOSA-N
MW378.54 g/mol
LogP2.60
Rot. Bonds4

About [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72856450) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72856450
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)s1
InChIInChI=1S/C19H30N4O2S/c1-3-20-19-21-13(2)17(26-19)18(24)23-11-14-4-5-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,3-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyPZQCKVXFFYYABC-GOEBONIOSA-N
XLogP2.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133126114
2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 78087875
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70758827
1-[(1S,4R,8S,9R)-11-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142041
1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72874935
[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72861159
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 133114285
1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
CID 72887049
2-(ethylamino)-4-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-1,3-thiazole-5-carboxamide
CID 118794593
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119620
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
CID 125008432
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72856450) is [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CCNc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)s1.
What is the InChIKey of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is PZQCKVXFFYYABC-GOEBONIOSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-20-19-21-13(2)17(26-19)18(24)23-11-14-4-5-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,3-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 378.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72856450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).