1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C23H30N6O2S — CID 51134481

IUPAC1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C23H30N6O2S/c30-21(28-14-16-29(17-15-28)22-24-11-5-12-25-22)10-13-26-23(31)27-19-8-3-4-9-20(19)32-18-6-1-2-7-18/h3-5,8-9,11-12,18H,1-2,6-7,10,13-17H2,(H2,26,27,31)
InChIKeyPOHUQPREEJCVLT-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.37
Rot. Bonds7

About 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 51134481) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID51134481
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C23H30N6O2S/c30-21(28-14-16-29(17-15-28)22-24-11-5-12-25-22)10-13-26-23(31)27-19-8-3-4-9-20(19)32-18-6-1-2-7-18/h3-5,8-9,11-12,18H,1-2,6-7,10,13-17H2,(H2,26,27,31)
InChIKeyPOHUQPREEJCVLT-UHFFFAOYSA-N
XLogP3.37
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 95329290
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
2-methyl-3-(methylamino)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;dihydrochloride
CID 119873276
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111608696
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclobutanecarboxamide
CID 112994704
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
N-[3-chloro-4-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]carbamoylamino]phenyl]acetamide
CID 56583578

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 51134481) is 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1SC1CCCC1.
What is the InChIKey of 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is POHUQPREEJCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c30-21(28-14-16-29(17-15-28)22-24-11-5-12-25-22)10-13-26-23(31)27-19-8-3-4-9-20(19)32-18-6-1-2-7-18/h3-5,8-9,11-12,18H,1-2,6-7,10,13-17H2,(H2,26,27,31).
What are the key properties of 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 454.60 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 51134481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).