3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide

C15H27N3O2S — CID 127311468

IUPAC3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide
SMILESCC(C)C(C(=O)NCCN1CCSCC1)N1CCCC1=O
InChIInChI=1S/C15H27N3O2S/c1-12(2)14(18-6-3-4-13(18)19)15(20)16-5-7-17-8-10-21-11-9-17/h12,14H,3-11H2,1-2H3,(H,16,20)
InChIKeyBWLTVYZSCBWBLF-UHFFFAOYSA-N
MW313.47 g/mol
LogP0.80
Rot. Bonds6

About 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide

3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide (PubChem CID 127311468) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide
PubChem CID127311468
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide
SMILESCC(C)C(C(=O)NCCN1CCSCC1)N1CCCC1=O
InChIInChI=1S/C15H27N3O2S/c1-12(2)14(18-6-3-4-13(18)19)15(20)16-5-7-17-8-10-21-11-9-17/h12,14H,3-11H2,1-2H3,(H,16,20)
InChIKeyBWLTVYZSCBWBLF-UHFFFAOYSA-N
XLogP0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(ethylamino)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 119508806
N-(2-amino-2-methylpropyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide;hydrochloride
CID 119629967
N-(3-hydroxy-4-methylpentyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 111461395
N-(2-ethyl-2-hydroxybutyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 111463359
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)butanamide
CID 51100996
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 110911035
(2R)-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95352824
3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 128592950
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-piperidin-3-ylethyl)butanamide;hydrochloride
CID 119558817
(2R)-N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95296556
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The IUPAC name of 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide (CID 127311468) is 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide.
What is the SMILES notation for 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The canonical SMILES for 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide is CC(C)C(C(=O)NCCN1CCSCC1)N1CCCC1=O.
What is the InChIKey of 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The InChIKey is BWLTVYZSCBWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-12(2)14(18-6-3-4-13(18)19)15(20)16-5-7-17-8-10-21-11-9-17/h12,14H,3-11H2,1-2H3,(H,16,20).
What are the key properties of 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide has a molecular weight of 313.47 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(2-thiomorpholin-4-ylethyl)butanamide is sourced from PubChem (CID 127311468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).