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

C27H37N5OS — CID 40777193

IUPAC1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C27H37N5OS/c1-34-26-9-5-6-23(17-26)29-27(33)28-18-25-16-21-10-11-32(25)20-22(21)19-30-12-14-31(15-13-30)24-7-3-2-4-8-24/h2-9,17,21-22,25H,10-16,18-20H2,1H3,(H2,28,29,33)/t21-,22-,25+/m0/s1
InChIKeyMMKHKFDEQQNXSO-WRALFONMSA-N
MW479.69 g/mol
LogP4.06
Rot. Bonds7

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

1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40777193) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID40777193
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C27H37N5OS/c1-34-26-9-5-6-23(17-26)29-27(33)28-18-25-16-21-10-11-32(25)20-22(21)19-30-12-14-31(15-13-30)24-7-3-2-4-8-24/h2-9,17,21-22,25H,10-16,18-20H2,1H3,(H2,28,29,33)/t21-,22-,25+/m0/s1
InChIKeyMMKHKFDEQQNXSO-WRALFONMSA-N
XLogP4.06
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40777193) is 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is MMKHKFDEQQNXSO-WRALFONMSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-34-26-9-5-6-23(17-26)29-27(33)28-18-25-16-21-10-11-32(25)20-22(21)19-30-12-14-31(15-13-30)24-7-3-2-4-8-24/h2-9,17,21-22,25H,10-16,18-20H2,1H3,(H2,28,29,33)/t21-,22-,25+/m0/s1.
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 479.69 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40777193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).