2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H24N4O2S — CID 148769601

IUPAC2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-2-7-16-14-19(27)25-20(22-16)28-21(23-25)24-13-6-10-17(24)18(26)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyOIDJWBONKWVUCK-QGZVFWFLSA-N
MW396.52 g/mol
LogP3.27
Rot. Bonds7

About 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 148769601) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID148769601
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-2-7-16-14-19(27)25-20(22-16)28-21(23-25)24-13-6-10-17(24)18(26)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyOIDJWBONKWVUCK-QGZVFWFLSA-N
XLogP3.27
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901631
7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 147987489
(2R)-N-(4-methoxyphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901629
3-phenyl-1-[(2R)-1-(7-propyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidin-2-yl]propan-1-one
CID 159476809
N-(4-bromo-2-fluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 46261638
1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 53212749
2-(2-azabicyclo[2.2.1]heptan-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133271674
2-(4-methoxypiperidin-1-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013623
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966
6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 159236429
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 148769601) is 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2n1.
What is the InChIKey of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OIDJWBONKWVUCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-7-16-14-19(27)25-20(22-16)28-21(23-25)24-13-6-10-17(24)18(26)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 396.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 148769601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).