2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C21H21FN4O3S — CID 136775007

IUPAC2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H21FN4O3S/c1-13(29-16-4-2-15(22)3-5-16)21(28)26-9-6-14(7-10-26)19-24-17(12-18(27)25-19)20-23-8-11-30-20/h2-5,8,11-14H,6-7,9-10H2,1H3,(H,24,25,27)/t13-/m0/s1
InChIKeyXGIOAQUUOCLEHE-ZDUSSCGKSA-N
MW428.49 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136775007) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID136775007
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H21FN4O3S/c1-13(29-16-4-2-15(22)3-5-16)21(28)26-9-6-14(7-10-26)19-24-17(12-18(27)25-19)20-23-8-11-30-20/h2-5,8,11-14H,6-7,9-10H2,1H3,(H,24,25,27)/t13-/m0/s1
InChIKeyXGIOAQUUOCLEHE-ZDUSSCGKSA-N
XLogP3.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 136775007) is 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is XGIOAQUUOCLEHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13(29-16-4-2-15(22)3-5-16)21(28)26-9-6-14(7-10-26)19-24-17(12-18(27)25-19)20-23-8-11-30-20/h2-5,8,11-14H,6-7,9-10H2,1H3,(H,24,25,27)/t13-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 428.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136775007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).