3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C23H27N3OS — CID 98110563

IUPAC3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H27N3OS/c1-16-7-5-8-17(13-16)22(27)24-19-14-20-11-6-12-21(15-19)26(20)23(28)25-18-9-3-2-4-10-18/h2-5,7-10,13,19-21H,6,11-12,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m1/s1
InChIKeyFDDNAGXVMWNGHX-NHCUHLMSSA-N
MW393.56 g/mol
LogP4.51
Rot. Bonds3

About 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 98110563) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID98110563
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=S)Nc2ccccc2)c1
InChIInChI=1S/C23H27N3OS/c1-16-7-5-8-17(13-16)22(27)24-19-14-20-11-6-12-21(15-19)26(20)23(28)25-18-9-3-2-4-10-18/h2-5,7-10,13,19-21H,6,11-12,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m1/s1
InChIKeyFDDNAGXVMWNGHX-NHCUHLMSSA-N
XLogP4.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(1R,5S)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7389862
(1R,5R)-3-benzamido-N-(3-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403530
(1S,5R)-3-[(3-methoxybenzoyl)amino]-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467241
3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902418
3-methyl-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461469
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463
(1S,5S)-3-benzamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403544
N-cyclooctyl-3-methylbenzamide
CID 966011
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 50937875
4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7403632

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 98110563) is 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is Cc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3C(=S)Nc2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is FDDNAGXVMWNGHX-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16-7-5-8-17(13-16)22(27)24-19-14-20-11-6-12-21(15-19)26(20)23(28)25-18-9-3-2-4-10-18/h2-5,7-10,13,19-21H,6,11-12,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m1/s1.
What are the key properties of 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 393.56 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R,5R)-9-(phenylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 98110563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).