4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C21H31N3OS — CID 7403632

IUPAC4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=S)NCC(C)C)cc1
InChIInChI=1S/C21H31N3OS/c1-14(2)13-22-21(26)24-18-5-4-6-19(24)12-17(11-18)23-20(25)16-9-7-15(3)8-10-16/h7-10,14,17-19H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25)/t17?,18-,19+
InChIKeyPAEOHARENRTHNZ-YQQQUEKLSA-N
MW373.57 g/mol
LogP3.64
Rot. Bonds4

About 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 7403632) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID7403632
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=S)NCC(C)C)cc1
InChIInChI=1S/C21H31N3OS/c1-14(2)13-22-21(26)24-18-5-4-6-19(24)12-17(11-18)23-20(25)16-9-7-15(3)8-10-16/h7-10,14,17-19H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25)/t17?,18-,19+
InChIKeyPAEOHARENRTHNZ-YQQQUEKLSA-N
XLogP3.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.64
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

4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
N-cyclobutyl-4-methylbenzamide
CID 23530676
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218527
(1R,5R)-N-(2-fluorophenyl)-3-[(4-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110456
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
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
3-[(4-fluorobenzoyl)amino]-N-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610431
4-bromo-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461488
4-(aminomethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892080

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 7403632) is 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is Cc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=S)NCC(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is PAEOHARENRTHNZ-YQQQUEKLSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-14(2)13-22-21(26)24-18-5-4-6-19(24)12-17(11-18)23-20(25)16-9-7-15(3)8-10-16/h7-10,14,17-19H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25)/t17?,18-,19+.
What are the key properties of 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 373.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,5R)-9-(2-methylpropylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 7403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).