2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C25H28F3N5O2S — CID 153259312

IUPAC2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESO=C(CCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCNCC3)c(C(F)(F)F)nc2s1
InChIInChI=1S/C25H28F3N5O2S/c26-25(27,28)23-31-21-20(22(35)33(23)15-17-10-12-29-13-11-17)30-24(36-21)32-14-4-7-18(32)19(34)9-8-16-5-2-1-3-6-16/h1-3,5-6,17-18,29H,4,7-15H2/t18-/m1/s1
InChIKeyWUXDEGUITVADMH-GOSISDBHSA-N
MW519.59 g/mol
LogP4.04
Rot. Bonds7

About 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 153259312) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID153259312
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC Name2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESO=C(CCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCNCC3)c(C(F)(F)F)nc2s1
InChIInChI=1S/C25H28F3N5O2S/c26-25(27,28)23-31-21-20(22(35)33(23)15-17-10-12-29-13-11-17)30-24(36-21)32-14-4-7-18(32)19(34)9-8-16-5-2-1-3-6-16/h1-3,5-6,17-18,29H,4,7-15H2/t18-/m1/s1
InChIKeyWUXDEGUITVADMH-GOSISDBHSA-N
XLogP4.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-pyrrolidin-1-yl-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 158775915
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966
5-(5-methylthiophen-2-yl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 157443972
5-[2-(dimethylamino)ethyl]-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160527109
6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 161454457
6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 159728097
2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 159531323
3-phenyl-1-(1-piperidin-4-ylpyrrolidin-2-yl)propan-1-one
CID 116559712
3-phenyl-1-[(2R)-1-(7-propyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidin-2-yl]propan-1-one
CID 159476809
2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 159637974
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 153259312) is 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one is O=C(CCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCNCC3)c(C(F)(F)F)nc2s1.
What is the InChIKey of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is WUXDEGUITVADMH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c26-25(27,28)23-31-21-20(22(35)33(23)15-17-10-12-29-13-11-17)30-24(36-21)32-14-4-7-18(32)19(34)9-8-16-5-2-1-3-6-16/h1-3,5-6,17-18,29H,4,7-15H2/t18-/m1/s1.
What are the key properties of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 519.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 153259312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).