(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one

C17H21N3OS — CID 97275982

IUPAC(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one
SMILESCC(C)c1nnsc1CN1C[C@H](Cc2ccccc2)CC1=O
InChIInChI=1S/C17H21N3OS/c1-12(2)17-15(22-19-18-17)11-20-10-14(9-16(20)21)8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyHCBUEVIAFQXVRA-CQSZACIVSA-N
MW315.44 g/mol
LogP3.25
Rot. Bonds5

About (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one

(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one (PubChem CID 97275982) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one
PubChem CID97275982
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one
SMILESCC(C)c1nnsc1CN1C[C@H](Cc2ccccc2)CC1=O
InChIInChI=1S/C17H21N3OS/c1-12(2)17-15(22-19-18-17)11-20-10-14(9-16(20)21)8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyHCBUEVIAFQXVRA-CQSZACIVSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 72904242
4-benzyl-1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 72858582
4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 72930046
2-[(4R)-4-benzyl-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 97280005
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
(4R)-4-benzyl-1-(5-fluoropentyl)pyrrolidin-2-one
CID 97273158
1,4-dibenzylpiperidin-2-one
CID 57246894
(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one
CID 124618148
2-[(4S)-4-benzyl-2-oxopyrrolidin-1-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 97285978
2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 72861028
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one (CID 97275982) is (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one is CC(C)c1nnsc1CN1C[C@H](Cc2ccccc2)CC1=O.
What is the InChIKey of (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one?
The InChIKey is HCBUEVIAFQXVRA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12(2)17-15(22-19-18-17)11-20-10-14(9-16(20)21)8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one?
(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one has a molecular weight of 315.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 97275982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).