1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea

C22H28FN5O2S — CID 10173667

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2nccs2)C[C@H](Cc2ccc(F)cc2)N1
InChIInChI=1S/C22H28FN5O2S/c23-17-7-5-15(6-8-17)11-18-13-28(14-20(29)25-18)12-16-3-1-2-4-19(16)26-21(30)27-22-24-9-10-31-22/h5-10,16,18-19H,1-4,11-14H2,(H,25,29)(H2,24,26,27,30)/t16-,18-,19+/m0/s1
InChIKeyLITDPJQTEOMZFL-YTQUADARSA-N
MW445.56 g/mol
LogP3.01
Rot. Bonds6

About 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 10173667) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID10173667
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2nccs2)C[C@H](Cc2ccc(F)cc2)N1
InChIInChI=1S/C22H28FN5O2S/c23-17-7-5-15(6-8-17)11-18-13-28(14-20(29)25-18)12-16-3-1-2-4-19(16)26-21(30)27-22-24-9-10-31-22/h5-10,16,18-19H,1-4,11-14H2,(H,25,29)(H2,24,26,27,30)/t16-,18-,19+/m0/s1
InChIKeyLITDPJQTEOMZFL-YTQUADARSA-N
XLogP3.01
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (CID 10173667) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is O=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2nccs2)C[C@H](Cc2ccc(F)cc2)N1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is LITDPJQTEOMZFL-YTQUADARSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c23-17-7-5-15(6-8-17)11-18-13-28(14-20(29)25-18)12-16-3-1-2-4-19(16)26-21(30)27-22-24-9-10-31-22/h5-10,16,18-19H,1-4,11-14H2,(H,25,29)(H2,24,26,27,30)/t16-,18-,19+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 445.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 10173667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).