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

C29H40N4OS — CID 40780194

IUPAC1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)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]3CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H40N4OS/c1-35-28-9-5-8-26(18-28)31-29(34)30-19-27-17-24-12-15-33(27)21-25(24)20-32-13-10-23(11-14-32)16-22-6-3-2-4-7-22/h2-9,18,23-25,27H,10-17,19-21H2,1H3,(H2,30,31,34)/t24-,25-,27+/m0/s1
InChIKeyYIFMFRVODTUJSI-OHSXHVKISA-N
MW492.73 g/mol
LogP5.20
Rot. Bonds8

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

1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 40780194) has the molecular formula C29H40N4OS and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID40780194
Molecular FormulaC29H40N4OS
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)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]3CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H40N4OS/c1-35-28-9-5-8-26(18-28)31-29(34)30-19-27-17-24-12-15-33(27)21-25(24)20-32-13-10-23(11-14-32)16-22-6-3-2-4-7-22/h2-9,18,23-25,27H,10-17,19-21H2,1H3,(H2,30,31,34)/t24-,25-,27+/m0/s1
InChIKeyYIFMFRVODTUJSI-OHSXHVKISA-N
XLogP5.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 40780194) is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)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]3CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is YIFMFRVODTUJSI-OHSXHVKISA-N. The full InChI is InChI=1S/C29H40N4OS/c1-35-28-9-5-8-26(18-28)31-29(34)30-19-27-17-24-12-15-33(27)21-25(24)20-32-13-10-23(11-14-32)16-22-6-3-2-4-7-22/h2-9,18,23-25,27H,10-17,19-21H2,1H3,(H2,30,31,34)/t24-,25-,27+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 492.73 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 40780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).