N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide

C18H25N3O2S — CID 50937875

IUPACN-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESCOc1ccc(NC(=S)N2[C@H]3CCC[C@H]2CC(NC(C)=O)C3)cc1
InChIInChI=1S/C18H25N3O2S/c1-12(22)19-14-10-15-4-3-5-16(11-14)21(15)18(24)20-13-6-8-17(23-2)9-7-13/h6-9,14-16H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,24)/t15-,16-/m0/s1
InChIKeyYARZRAKFMNIXAG-HOTGVXAUSA-N
MW347.48 g/mol
LogP2.91
Rot. Bonds3

About N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 50937875) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID50937875
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESCOc1ccc(NC(=S)N2[C@H]3CCC[C@H]2CC(NC(C)=O)C3)cc1
InChIInChI=1S/C18H25N3O2S/c1-12(22)19-14-10-15-4-3-5-16(11-14)21(15)18(24)20-13-6-8-17(23-2)9-7-13/h6-9,14-16H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,24)/t15-,16-/m0/s1
InChIKeyYARZRAKFMNIXAG-HOTGVXAUSA-N
XLogP2.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-acetamido-N-(4-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403546
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
(1R,5R)-3-acetamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110447
N-[(1R,5R)-9-[(4-fluorophenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938169
3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110563
3-methyl-N-[(1R,5S)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7389862
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
(1S,5R)-3-[(3-methoxybenzoyl)amino]-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467241
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
CID 1257728
3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 71768225
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 129215411

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide (CID 50937875) is N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide is COc1ccc(NC(=S)N2[C@H]3CCC[C@H]2CC(NC(C)=O)C3)cc1.
What is the InChIKey of N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is YARZRAKFMNIXAG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12(22)19-14-10-15-4-3-5-16(11-14)21(15)18(24)20-13-6-8-17(23-2)9-7-13/h6-9,14-16H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,24)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 347.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 50937875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).