2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide

C20H31N3O2S — CID 98111261

IUPAC2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide
SMILESCC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)NCc1cccs1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)19(25)22-14-10-15-6-4-7-16(11-14)23(15)13-18(24)21-12-17-8-5-9-26-17/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-/m1/s1
InChIKeyOJSOFFOTPZWNIC-HZPDHXFCSA-N
MW377.55 g/mol
LogP2.91
Rot. Bonds5

About 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide

2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide (PubChem CID 98111261) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide
PubChem CID98111261
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide
SMILESCC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)NCc1cccs1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)19(25)22-14-10-15-6-4-7-16(11-14)23(15)13-18(24)21-12-17-8-5-9-26-17/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-/m1/s1
InChIKeyOJSOFFOTPZWNIC-HZPDHXFCSA-N
XLogP2.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide with MolForge

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Related Compounds

N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
N-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403451
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78942399
2-(2-formylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 62656444
N-[(1S,5S)-9-(3-fluorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938173
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide (CID 98111261) is 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide is CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)NCc1cccs1.
What is the InChIKey of 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide?
The InChIKey is OJSOFFOTPZWNIC-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-20(2,3)19(25)22-14-10-15-6-4-7-16(11-14)23(15)13-18(24)21-12-17-8-5-9-26-17/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-/m1/s1.
What are the key properties of 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide?
2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide has a molecular weight of 377.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1R,5R)-9-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]propanamide is sourced from PubChem (CID 98111261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).