3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C17H25N5O3S — CID 91834587

IUPAC3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCC(=O)Nc1nccs1)C2
InChIInChI=1S/C17H25N5O3S/c1-20(2)15(24)11-22-13-4-3-12(16(22)25)9-21(10-13)7-5-14(23)19-17-18-6-8-26-17/h6,8,12-13H,3-5,7,9-11H2,1-2H3,(H,18,19,23)/t12-,13+/m0/s1
InChIKeyMCGUNTZGGSWHSP-QWHCGFSZSA-N
MW379.49 g/mol
LogP0.48
Rot. Bonds6

About 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 91834587) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID91834587
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCC(=O)Nc1nccs1)C2
InChIInChI=1S/C17H25N5O3S/c1-20(2)15(24)11-22-13-4-3-12(16(22)25)9-21(10-13)7-5-14(23)19-17-18-6-8-26-17/h6,8,12-13H,3-5,7,9-11H2,1-2H3,(H,18,19,23)/t12-,13+/m0/s1
InChIKeyMCGUNTZGGSWHSP-QWHCGFSZSA-N
XLogP0.48
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide with MolForge

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Related Compounds

3-(4-hydroxypiperidin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 86217821
4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid
CID 133117352
3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 74239207
2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70783249
2-[(1R,5S)-3-(4-ethylthiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133128944
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 78962803
2-[(1R,5S)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133133507
3-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50975443
5-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 82682761
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
2-[cyclopropylmethyl(dimethylcarbamoyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 814302
3-(2-phenylmorpholin-4-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 91837781

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 91834587) is 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide is CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(CCC(=O)Nc1nccs1)C2.
What is the InChIKey of 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is MCGUNTZGGSWHSP-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-20(2)15(24)11-22-13-4-3-12(16(22)25)9-21(10-13)7-5-14(23)19-17-18-6-8-26-17/h6,8,12-13H,3-5,7,9-11H2,1-2H3,(H,18,19,23)/t12-,13+/m0/s1.
What are the key properties of 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 379.49 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 91834587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).