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

C21H24N4O2S — CID 147074175

IUPAC2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1cc(=O)n2nc([C@H]3CCCN3C(=O)CCc3ccccc3)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-14(2)16-13-19(27)25-21(22-16)28-20(23-25)17-9-6-12-24(17)18(26)11-10-15-7-4-3-5-8-15/h3-5,7-8,13-14,17H,6,9-12H2,1-2H3/t17-/m1/s1
InChIKeyBFQDRXCXZBZWHB-QGZVFWFLSA-N
MW396.52 g/mol
LogP3.57
Rot. Bonds5

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

2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 147074175) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID147074175
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1cc(=O)n2nc([C@H]3CCCN3C(=O)CCc3ccccc3)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-14(2)16-13-19(27)25-21(22-16)28-20(23-25)17-9-6-12-24(17)18(26)11-10-15-7-4-3-5-8-15/h3-5,7-8,13-14,17H,6,9-12H2,1-2H3/t17-/m1/s1
InChIKeyBFQDRXCXZBZWHB-QGZVFWFLSA-N
XLogP3.57
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 158276639
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
2-[(2S)-1-pentanoylpyrrolidin-2-yl]-4-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid
CID 124970239
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
1-[(2R)-2-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 92555828
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
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1-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92893873
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 147074175) is 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1cc(=O)n2nc([C@H]3CCCN3C(=O)CCc3ccccc3)sc2n1.
What is the InChIKey of 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BFQDRXCXZBZWHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(2)16-13-19(27)25-21(22-16)28-20(23-25)17-9-6-12-24(17)18(26)11-10-15-7-4-3-5-8-15/h3-5,7-8,13-14,17H,6,9-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 396.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-7-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 147074175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).