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

C20H21N3O2S — CID 159549311

IUPAC7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C20H21N3O2S/c1-14-12-18(25)23-19(13-14)26-20(21-23)22-11-5-8-16(22)17(24)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11H2,1H3/t16-/m1/s1
InChIKeyMFEQAWIILKBETQ-MRXNPFEDSA-N
MW367.47 g/mol
LogP3.24
Rot. Bonds5

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

7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one (PubChem CID 159549311) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
PubChem CID159549311
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C20H21N3O2S/c1-14-12-18(25)23-19(13-14)26-20(21-23)22-11-5-8-16(22)17(24)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11H2,1H3/t16-/m1/s1
InChIKeyMFEQAWIILKBETQ-MRXNPFEDSA-N
XLogP3.24
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one?
The IUPAC name of 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one (CID 159549311) is 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one is Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc2c1.
What is the InChIKey of 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one?
The InChIKey is MFEQAWIILKBETQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-12-18(25)23-19(13-14)26-20(21-23)22-11-5-8-16(22)17(24)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11H2,1H3/t16-/m1/s1.
What are the key properties of 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one?
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 159549311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).