1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

C24H32N4OS — CID 40779866

IUPAC1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)c2ccccc2)c1
InChIInChI=1S/C24H32N4OS/c1-27(21-8-4-3-5-9-21)16-19-17-28-12-11-18(19)13-22(28)15-25-24(29)26-20-7-6-10-23(14-20)30-2/h3-10,14,18-19,22H,11-13,15-17H2,1-2H3,(H2,25,26,29)/t18-,19-,22+/m0/s1
InChIKeyZNVZYRGDFZIKFP-CNNODRBYSA-N
MW424.61 g/mol
LogP4.38
Rot. Bonds7

About 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 40779866) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID40779866
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)c2ccccc2)c1
InChIInChI=1S/C24H32N4OS/c1-27(21-8-4-3-5-9-21)16-19-17-28-12-11-18(19)13-22(28)15-25-24(29)26-20-7-6-10-23(14-20)30-2/h3-10,14,18-19,22H,11-13,15-17H2,1-2H3,(H2,25,26,29)/t18-,19-,22+/m0/s1
InChIKeyZNVZYRGDFZIKFP-CNNODRBYSA-N
XLogP4.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 40779866) is 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)c2ccccc2)c1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is ZNVZYRGDFZIKFP-CNNODRBYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-27(21-8-4-3-5-9-21)16-19-17-28-12-11-18(19)13-22(28)15-25-24(29)26-20-7-6-10-23(14-20)30-2/h3-10,14,18-19,22H,11-13,15-17H2,1-2H3,(H2,25,26,29)/t18-,19-,22+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 424.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 40779866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).