N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide

C28H32N4O2S — CID 175679412

IUPACN-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=S)NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H32N4O2S/c1-3-18-17-32-14-12-20(18)15-25(32)26(30-28(35)31-27(33)19-7-5-4-6-8-19)22-11-13-29-24-10-9-21(34-2)16-23(22)24/h4-11,13,16,18,20,25-26H,3,12,14-15,17H2,1-2H3,(H2,30,31,33,35)/t18-,20+,25-,26-/m0/s1
InChIKeyBXGVQPDVLSWUAW-YCULYRLHSA-N
MW488.66 g/mol
LogP4.71
Rot. Bonds6

About N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide

N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide (PubChem CID 175679412) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide
PubChem CID175679412
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=S)NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H32N4O2S/c1-3-18-17-32-14-12-20(18)15-25(32)26(30-28(35)31-27(33)19-7-5-4-6-8-19)22-11-13-29-24-10-9-21(34-2)16-23(22)24/h4-11,13,16,18,20,25-26H,3,12,14-15,17H2,1-2H3,(H2,30,31,33,35)/t18-,20+,25-,26-/m0/s1
InChIKeyBXGVQPDVLSWUAW-YCULYRLHSA-N
XLogP4.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 11169326
1-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]naphthalene-2-carboxamide
CID 132915446
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
CID 102377969
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629

Frequently Asked Questions

What is the IUPAC name of N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide?
The IUPAC name of N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide (CID 175679412) is N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide is CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=S)NC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide?
The InChIKey is BXGVQPDVLSWUAW-YCULYRLHSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-3-18-17-32-14-12-20(18)15-25(32)26(30-28(35)31-27(33)19-7-5-4-6-8-19)22-11-13-29-24-10-9-21(34-2)16-23(22)24/h4-11,13,16,18,20,25-26H,3,12,14-15,17H2,1-2H3,(H2,30,31,33,35)/t18-,20+,25-,26-/m0/s1.
What are the key properties of N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide?
N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide has a molecular weight of 488.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]carbamothioyl]benzamide is sourced from PubChem (CID 175679412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).