1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C21H26N4OS — CID 25001269

IUPAC1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4OS/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26)/t19-,20-/m1/s1
InChIKeyCJJKWWRNHSEIAI-WOJBJXKFSA-N
MW382.53 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 25001269) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID25001269
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESCSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C21H26N4OS/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26)/t19-,20-/m1/s1
InChIKeyCJJKWWRNHSEIAI-WOJBJXKFSA-N
XLogP3.63
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 25001269) is 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is CSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is CJJKWWRNHSEIAI-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-27-18-6-4-17(5-7-18)23-21(26)24-20-16-8-11-25(12-9-16)19(20)13-15-3-2-10-22-14-15/h2-7,10,14,16,19-20H,8-9,11-13H2,1H3,(H2,23,24,26)/t19-,20-/m1/s1.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 382.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 25001269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).