1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

C44H49N5O3S2 — CID 53348604

IUPAC1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C44H49N5O3S2/c1-6-31-27-49-22-20-34(31)25-39(49)42(36-19-21-45-38-18-17-35(52-5)26-37(36)38)47-44(53)46-40(32-13-9-7-10-14-32)41(33-15-11-8-12-16-33)48-54(50,51)43-29(3)23-28(2)24-30(43)4/h6-19,21,23-24,26,31,34,39-42,48H,1,20,22,25,27H2,2-5H3,(H2,46,47,53)/t31-,34-,39-,40-,41-,42-/m0/s1
InChIKeyXGEBYNYCLDZFJS-SVCQYCBRSA-N
MW760.04 g/mol
LogP8.03
Rot. Bonds12

About 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea

1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (PubChem CID 53348604) has the molecular formula C44H49N5O3S2 and a molecular weight of 760.04 g/mol. Its IUPAC name is 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
PubChem CID53348604
Molecular FormulaC44H49N5O3S2
Molecular Weight760.04 g/mol
Exact Mass759.33
IUPAC Name1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C44H49N5O3S2/c1-6-31-27-49-22-20-34(31)25-39(49)42(36-19-21-45-38-18-17-35(52-5)26-37(36)38)47-44(53)46-40(32-13-9-7-10-14-32)41(33-15-11-8-12-16-33)48-54(50,51)43-29(3)23-28(2)24-30(43)4/h6-19,21,23-24,26,31,34,39-42,48H,1,20,22,25,27H2,2-5H3,(H2,46,47,53)/t31-,34-,39-,40-,41-,42-/m0/s1
InChIKeyXGEBYNYCLDZFJS-SVCQYCBRSA-N
XLogP8.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 88554290
N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 132942333
1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 134832944
1-(2-aminocyclohexyl)-3-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 74429488
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 99722408
3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 132528426
(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine
CID 46914134
1-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 102191762
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?
The IUPAC name of 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (CID 53348604) is 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?
The canonical SMILES for 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccccc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?
The InChIKey is XGEBYNYCLDZFJS-SVCQYCBRSA-N. The full InChI is InChI=1S/C44H49N5O3S2/c1-6-31-27-49-22-20-34(31)25-39(49)42(36-19-21-45-38-18-17-35(52-5)26-37(36)38)47-44(53)46-40(32-13-9-7-10-14-32)41(33-15-11-8-12-16-33)48-54(50,51)43-29(3)23-28(2)24-30(43)4/h6-19,21,23-24,26,31,34,39-42,48H,1,20,22,25,27H2,2-5H3,(H2,46,47,53)/t31-,34-,39-,40-,41-,42-/m0/s1.
What are the key properties of 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?
1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea has a molecular weight of 760.04 g/mol, XLogP of 8.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 53348604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).