[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate

C16H18N4O3S — CID 30580321

IUPAC[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccs1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O3S/c1-12(23-15(22)13-4-2-11-24-13)14(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyXHVNEUPWXOGXIG-GFCCVEGCSA-N
MW346.41 g/mol
LogP1.43
Rot. Bonds4

About [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate

[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate (PubChem CID 30580321) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
PubChem CID30580321
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccs1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O3S/c1-12(23-15(22)13-4-2-11-24-13)14(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1
InChIKeyXHVNEUPWXOGXIG-GFCCVEGCSA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate
CID 55525226
[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 30257912
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
4-pyrimidin-2-yl-N-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 110866230
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539633
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 55540459
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate (CID 30580321) is [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate is C[C@@H](OC(=O)c1cccs1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate?
The InChIKey is XHVNEUPWXOGXIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-12(23-15(22)13-4-2-11-24-13)14(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate?
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 30580321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).