1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

C24H32FN5OS — CID 40780627

IUPAC1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1
InChIInChI=1S/C24H32FN5OS/c25-20-1-3-22(4-2-20)29-10-8-28(9-11-29)15-19-16-30-7-5-18(19)13-23(30)14-26-24(31)27-21-6-12-32-17-21/h1-4,6,12,17-19,23H,5,7-11,13-16H2,(H2,26,27,31)/t18-,19-,23+/m0/s1
InChIKeyWRPXAZPCMMYULM-SFYKDHMMSA-N
MW457.62 g/mol
LogP3.54
Rot. Bonds6

About 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea

1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (PubChem CID 40780627) has the molecular formula C24H32FN5OS and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
PubChem CID40780627
Molecular FormulaC24H32FN5OS
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC Name1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1
InChIInChI=1S/C24H32FN5OS/c25-20-1-3-22(4-2-20)29-10-8-28(9-11-29)15-19-16-30-7-5-18(19)13-23(30)14-26-24(31)27-21-6-12-32-17-21/h1-4,6,12,17-19,23H,5,7-11,13-16H2,(H2,26,27,31)/t18-,19-,23+/m0/s1
InChIKeyWRPXAZPCMMYULM-SFYKDHMMSA-N
XLogP3.54
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea (CID 40780627) is 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccsc1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
The InChIKey is WRPXAZPCMMYULM-SFYKDHMMSA-N. The full InChI is InChI=1S/C24H32FN5OS/c25-20-1-3-22(4-2-20)29-10-8-28(9-11-29)15-19-16-30-7-5-18(19)13-23(30)14-26-24(31)27-21-6-12-32-17-21/h1-4,6,12,17-19,23H,5,7-11,13-16H2,(H2,26,27,31)/t18-,19-,23+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea?
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea has a molecular weight of 457.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 40780627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).